Pub Date : 2022-09-01DOI: 10.1017/s0885715622000306
C. Hubbard
{"title":"Recent readership and impact metrics for the Journal Powder Diffraction (PDJ)","authors":"C. Hubbard","doi":"10.1017/s0885715622000306","DOIUrl":"https://doi.org/10.1017/s0885715622000306","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49483744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-08-31DOI: 10.1017/S0885715622000288
J. Kaduk
The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8× larger in the c-direction than in the other two. The crystal structure is characterized by a stack of planar fused rings along the b-axis, and layers of the more-corrugated portion of the molecule parallel to the ab-plane. There are two strong N–H⋯Cl hydrogen bonds, as well as seven C-H⋯Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl","authors":"J. Kaduk","doi":"10.1017/S0885715622000288","DOIUrl":"https://doi.org/10.1017/S0885715622000288","url":null,"abstract":"The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8× larger in the c-direction than in the other two. The crystal structure is characterized by a stack of planar fused rings along the b-axis, and layers of the more-corrugated portion of the molecule parallel to the ab-plane. There are two strong N–H⋯Cl hydrogen bonds, as well as seven C-H⋯Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49635517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-08-30DOI: 10.1017/S088571562200029X
Dier Shi, Jiyong Liu, Xiurong Hu
X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å3, Z = 2, and space group P-1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å3, Z = 4, and space group P21/c] and [a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å3, Z = 2, and space group P-1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.
本文报道了topiroxostat form II, C13H8N6的x射线粉末衍射数据、单胞参数和空间群[a = 7.344(9) Å， b = 12.946(7) Å， c = 12.133(5) Å， β = 96.99(3)°，V = 1145.2(4) Å3, Z = 4，空间群P21/c]。托吡司他一水合物C13H8N6·H2O在三斜体系中结晶，单位胞参数也被报道[a = 7.422(9) Å， b = 8.552(1) Å， c = 11.193(5) Å， α = 74.85(1)°，β = 81.17(1)°，γ = 66.29(1)°，V = 627.0(6) Å3, Z = 2，空间群P-1]。在每种情况下，所有测量线都被索引，并且与相应的空间组一致。本文还报道了两种固态形态topiroxostat的单晶数据，分别为[a = 7.346(2) Å， b = 12.955(2) Å， c = 12.130(7) Å， β = 96.91(6)°，V = 1146.1(3) Å3, Z = 4，空间群P21/c]和[a = 7.418(6) Å， b = 8.532(8) Å， c = 11.183(9) Å， α = 74.807(1)°，β = 81.13(1)°，γ = 66.32(1)°，V = 624.7(6) Å3, Z = 2，空间群P-1]。实验所得的粉末衍射图与模拟所得的单晶衍射图吻合较好。
{"title":"Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat","authors":"Dier Shi, Jiyong Liu, Xiurong Hu","doi":"10.1017/S088571562200029X","DOIUrl":"https://doi.org/10.1017/S088571562200029X","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å3, Z = 2, and space group P-1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å3, Z = 4, and space group P21/c] and [a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å3, Z = 2, and space group P-1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46811920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This paper aims to explore the influence of solvent effects on the crystal habit of venlafaxine hydrochloride using the modified attachment energy (MAE) model by molecular dynamics (MD) simulation. Solvent effects were investigated based on the different morphologies of venlafaxine hydrochloride acquired by simulation and experimental technology from the solvents of isopropanol, dimethyl sulfoxide, and acetonitrile. Firstly, morphologically dominant crystal faces were obtained through the prediction of crystal habit in vacuum by the attachment energy (AE) model. Subsequently, the MAEs were calculated by the MD simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, in order to have a better understanding of the solvent effects, the surface structure was introduced to analyze the solvent adsorption behaviors. The results show that the crystal habits of venlafaxine hydrochloride are affected by the combination of the AE and surface structures. Finally, the flowability of the obtained crystal powders from different solvents was investigated by measurement and analysis of the angle of repose and compressibility. The above results verify that the physical properties are closely related to the morphologies of the crystals.
{"title":"Crystal morphology prediction and experimental verification of venlafaxine hydrochloride","authors":"Chenjing Liang, Jiang-neng Zhuang, Chenghan Zhuang, Zhaoxia Zhang, G. Lv, Guo‐Qing Zhang","doi":"10.1017/S0885715622000264","DOIUrl":"https://doi.org/10.1017/S0885715622000264","url":null,"abstract":"This paper aims to explore the influence of solvent effects on the crystal habit of venlafaxine hydrochloride using the modified attachment energy (MAE) model by molecular dynamics (MD) simulation. Solvent effects were investigated based on the different morphologies of venlafaxine hydrochloride acquired by simulation and experimental technology from the solvents of isopropanol, dimethyl sulfoxide, and acetonitrile. Firstly, morphologically dominant crystal faces were obtained through the prediction of crystal habit in vacuum by the attachment energy (AE) model. Subsequently, the MAEs were calculated by the MD simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, in order to have a better understanding of the solvent effects, the surface structure was introduced to analyze the solvent adsorption behaviors. The results show that the crystal habits of venlafaxine hydrochloride are affected by the combination of the AE and surface structures. Finally, the flowability of the obtained crystal powders from different solvents was investigated by measurement and analysis of the angle of repose and compressibility. The above results verify that the physical properties are closely related to the morphologies of the crystals.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42832761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-25DOI: 10.37058/diffraction.v3i2.5379
Langgeng Kanugrahan, Eko Sujarwanto
Kota Tasikmalaya berada di daerah ekuator sehingga memiliki peluang memperoleh radiasi matahari sebagai sumber energi listrik. Namun, karena masalah efisiensi, karakter geografis, dan karakter astronomis, pemanfaatan sinar matahari sebagai sumber energi memiliki tantangan sekaligus potensi. Penelitian ini bertujuan membandingkan panel surya dengan cara mengkaji penelitian sebelumnya supaya diketahui bahan panel surya yang cocok digunakan di wilayah Kota Tasikmalaya. Metode yang digunakan adalah kajian pustaka. Kajian pustaka dilakukan dengan mengkaji sumber-sumber ilmiah terkait dengan bahan panel surya dan faktor yang berpengaruh pada efisiensi panel surya. Secara lebih terperinci, peneliti fokus pada efisiensi berbagai bahan panel surya dalam menghasilkan daya. Bahan yang menjadi fokus kajian adalah Monocrystalline PV, Polycrystalline PV, dan Amorphous PV. Penelitian ini menyimpulkan iklim dapat mempengaruhi panel surya Kandidat bahan panel surya paling potensial yang sesuai dengan karakter iklim Kota Tasikmalaya serta berdasarkan kelebihan dan kerugiannya adalah panel surya yang terbuat dari bahan Polycrystalline PV.
{"title":"Komparasi Potensi Bahan Panel Surya Berdasarkan Iklim Kota Tasikmalaya","authors":"Langgeng Kanugrahan, Eko Sujarwanto","doi":"10.37058/diffraction.v3i2.5379","DOIUrl":"https://doi.org/10.37058/diffraction.v3i2.5379","url":null,"abstract":"Kota Tasikmalaya berada di daerah ekuator sehingga memiliki peluang memperoleh radiasi matahari sebagai sumber energi listrik. Namun, karena masalah efisiensi, karakter geografis, dan karakter astronomis, pemanfaatan sinar matahari sebagai sumber energi memiliki tantangan sekaligus potensi. Penelitian ini bertujuan membandingkan panel surya dengan cara mengkaji penelitian sebelumnya supaya diketahui bahan panel surya yang cocok digunakan di wilayah Kota Tasikmalaya. Metode yang digunakan adalah kajian pustaka. Kajian pustaka dilakukan dengan mengkaji sumber-sumber ilmiah terkait dengan bahan panel surya dan faktor yang berpengaruh pada efisiensi panel surya. Secara lebih terperinci, peneliti fokus pada efisiensi berbagai bahan panel surya dalam menghasilkan daya. Bahan yang menjadi fokus kajian adalah Monocrystalline PV, Polycrystalline PV, dan Amorphous PV. Penelitian ini menyimpulkan iklim dapat mempengaruhi panel surya Kandidat bahan panel surya paling potensial yang sesuai dengan karakter iklim Kota Tasikmalaya serta berdasarkan kelebihan dan kerugiannya adalah panel surya yang terbuat dari bahan Polycrystalline PV.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84074686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-24DOI: 10.37058/diffraction.v2i2.2535
Wahyuni Intan Lestari, Elya Nurhaliza, Deka Apriani, Ahmad Walid
{"title":"Evaluasi Penerapan Model Problem Based Learning (PBL) dalam Peningkatan Kemampuan Berpikir Kritis Peserta Didik Tingkat SMP terhadap Pembelajaran","authors":"Wahyuni Intan Lestari, Elya Nurhaliza, Deka Apriani, Ahmad Walid","doi":"10.37058/diffraction.v2i2.2535","DOIUrl":"https://doi.org/10.37058/diffraction.v2i2.2535","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78949838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-28DOI: 10.1017/S0885715622000239
J. Kaduk, Nicholas C Boaz, S. Gates-Rector, A. Gindhart, T. Blanton
The crystal structure of fulvestrant hydrate (ethyl acetate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. This solvate of fulvestrant crystallizes in space group R3 (#146) with a = 23.39188(16), c = 16.50885(13) Å, V = 7823.08(7) Å3, and Z = 9. The crystal structure is composed of triangular hydrogen-bonded chains of molecules around one of the threefold axes. The fluorinated ends of the molecules cluster around another threefold axis. Voids around a threefold axis occupy 8.1% of the unit cell volume, and are partially occupied by the water and ethyl acetate molecules. Both hydroxyl groups act as donors in O–H⋯O hydrogen bonds. These H-bonds form a large ring. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of fulvestrant hydrate (ethyl acetate), C32H47F5O3S(H2O)0.16(C4H8O2)0.025","authors":"J. Kaduk, Nicholas C Boaz, S. Gates-Rector, A. Gindhart, T. Blanton","doi":"10.1017/S0885715622000239","DOIUrl":"https://doi.org/10.1017/S0885715622000239","url":null,"abstract":"The crystal structure of fulvestrant hydrate (ethyl acetate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. This solvate of fulvestrant crystallizes in space group R3 (#146) with a = 23.39188(16), c = 16.50885(13) Å, V = 7823.08(7) Å3, and Z = 9. The crystal structure is composed of triangular hydrogen-bonded chains of molecules around one of the threefold axes. The fluorinated ends of the molecules cluster around another threefold axis. Voids around a threefold axis occupy 8.1% of the unit cell volume, and are partially occupied by the water and ethyl acetate molecules. Both hydroxyl groups act as donors in O–H⋯O hydrogen bonds. These H-bonds form a large ring. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45365336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-01DOI: 10.1017/S0885715622000185
W. Wong-Ng, Yuqi Yang, Y. Lan, Guangyao Liu, Amrit Kafle, Weifang Liu, Jie Hou, D. Windover, Qing Huang, S. Krylyuk, J. Kaduk
The structure, powder diffraction patterns and bandgap measurements of a series of manganese- and tungsten-containing alkaline-earth double perovskites (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75) have been investigated. Powder X-ray diffraction patterns of this series of compounds measured at room temperature have been submitted to be included in the Powder Diffraction File (PDF). These compounds crystallize in monoclinic space group P21/n (No.14). From (Ca1.75 Sr0.25)MnWO6 to (Ca0.25Sr1.75)MnWO6, lattice parameters a range from 5.6729(2) Å to 5.6774(4) Å, b from 5.5160(2) Å to 5.6638(4) Å, c from 7.8741(3) Å to 8.0051(4) Å, V from 240.39(2) Å3 to 257.410(12) Å3, and Z = 2. These compounds are pseudo-tetragonal. They all consist of distorted MnO6 and WO6 octahedra with rotational mismatch angles and tilt angles with respect to each other. For (CaxSr2−x)MnWO6, as x increases, the mismatch angles for MnO6 octahedra increase from 7.96 (6)° to 13.12(8)° and from 9.28(7)° to 14.87(9)° for WO6 octahedra. Correspondingly, the tilt angles range from 11.60(15)° to 14.20(3)° for MnO6, and from 13.34(2)° to 16.35(3)° for WO6. Bandgap measurements suggest that these compounds to be direct-allowed semiconductors with bandgaps ranging from 1.5 to 2.5 eV, indicating that members of (CaxSr2−x)MnWO6 are potential photocatalysts and photovoltaic materials that absorb visible light of the solar spectrum.
{"title":"Powder X-ray structural analysis and bandgap measurements for (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75)","authors":"W. Wong-Ng, Yuqi Yang, Y. Lan, Guangyao Liu, Amrit Kafle, Weifang Liu, Jie Hou, D. Windover, Qing Huang, S. Krylyuk, J. Kaduk","doi":"10.1017/S0885715622000185","DOIUrl":"https://doi.org/10.1017/S0885715622000185","url":null,"abstract":"The structure, powder diffraction patterns and bandgap measurements of a series of manganese- and tungsten-containing alkaline-earth double perovskites (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75) have been investigated. Powder X-ray diffraction patterns of this series of compounds measured at room temperature have been submitted to be included in the Powder Diffraction File (PDF). These compounds crystallize in monoclinic space group P21/n (No.14). From (Ca1.75 Sr0.25)MnWO6 to (Ca0.25Sr1.75)MnWO6, lattice parameters a range from 5.6729(2) Å to 5.6774(4) Å, b from 5.5160(2) Å to 5.6638(4) Å, c from 7.8741(3) Å to 8.0051(4) Å, V from 240.39(2) Å3 to 257.410(12) Å3, and Z = 2. These compounds are pseudo-tetragonal. They all consist of distorted MnO6 and WO6 octahedra with rotational mismatch angles and tilt angles with respect to each other. For (CaxSr2−x)MnWO6, as x increases, the mismatch angles for MnO6 octahedra increase from 7.96 (6)° to 13.12(8)° and from 9.28(7)° to 14.87(9)° for WO6 octahedra. Correspondingly, the tilt angles range from 11.60(15)° to 14.20(3)° for MnO6, and from 13.34(2)° to 16.35(3)° for WO6. Bandgap measurements suggest that these compounds to be direct-allowed semiconductors with bandgaps ranging from 1.5 to 2.5 eV, indicating that members of (CaxSr2−x)MnWO6 are potential photocatalysts and photovoltaic materials that absorb visible light of the solar spectrum.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43389566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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