Crystallography Open Database
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Result : There are 59 entries in the selection
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Searching journal of publication like 'IUCrJ' volume of publication is 10
| COD ID: 1568793 | |
| CIF file | Formula: - C522 H496 N72 Ni52 O264 - Comments: Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks. IUCrJ 10(3) (2023) Space group: F d -3 :2 Cell volume: 194437 Cell parameters: 57.933; 57.933; 57.933; 90; 90; 90; |
| COD ID: 1568794 | |
| CIF file | Formula: - C540 H544 N60 Ni52 O264 - Comments: Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks. IUCrJ 10(3) (2023) Space group: F d -3 :2 Cell volume: 201230 Cell parameters: 58.6; 58.6; 58.6; 90; 90; 90; |
| COD ID: 1568795 | |
| CIF file | Formula: - C504 H442 Br18 N72 Ni52 O264 - Comments: Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks. IUCrJ 10(3) (2023) Space group: F d -3 :2 Cell volume: 195809 Cell parameters: 58.069; 58.069; 58.069; 90; 90; 90; |
| COD ID: 1568796 | |
| CIF file | Formula: - C522 H496 Co52 N72 O264 - Comments: Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks. IUCrJ 10(3) (2023) Space group: F d -3 :2 Cell volume: 198972 Cell parameters: 58.38; 58.38; 58.38; 90; 90; 90; |
| COD ID: 1568921 | |
| CIF file | Formula: - C32 H31 K O14 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: P 1 2/n 1 Cell volume: 1487.38 Cell parameters: 11.2185; 10.2204; 13.5244; 90; 106.427; 90; |
| COD ID: 1568922 | |
| CIF file | Formula: - C34 H33 K O13 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: C 1 2/c 1 Cell volume: 6682.9 Cell parameters: 19.4072; 20.4384; 17.3645; 90; 104.006; 90; |
| COD ID: 1568923 | |
| CIF file | Formula: - C33 H31 K O13 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: C 1 2/c 1 Cell volume: 6686.19 Cell parameters: 19.6211; 20.3628; 17.2684; 90; 104.282; 90; |
| COD ID: 1568924 | |
| CIF file | Formula: - C16 H19 K O9 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: P b c a Cell volume: 3446.19 Cell parameters: 13.9343; 7.8657; 31.4425; 90; 90; 90; |
| COD ID: 1568925 | |
| CIF file | Formula: - C16 H13.5 Na0.5 O6 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: P 1 2/n 1 Cell volume: 1373.79 Cell parameters: 10.7741; 9.6357; 13.8452; 90; 107.103; 90; |
| COD ID: 1568926 | |
| CIF file | Formula: - C36 H39 Na O14 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: P -1 Cell volume: 1725.73 Cell parameters: 10.8865; 10.9884; 16.1451; 81.871; 74.681; 68.049; |
| COD ID: 1568927 | |
| CIF file | Formula: - C16 H15 Na O7 - Comments: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J. Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation. IUCrJ 10(3) (2023) Space group: P 1 21/c 1 Cell volume: 1470.34 Cell parameters: 11.0666; 13.2714; 10.0412; 90; 94.43; 90; |
| COD ID: 1569410 | |
| CIF file | Formula: - C12 H12 N10 O7 - Comments: Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U. Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D. IUCrJ 10(4) (2023) 448-463 Space group: P 1 2/c 1 Cell volume: 710.28 Cell parameters: 8.0781; 4.793; 18.345; 90; 90.223; 90; |
| COD ID: 1569411 | |
| CIF file | Formula: - C6 H5.34 N5 O3.17 - Comments: Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U. Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D. IUCrJ 10(4) (2023) 448-463 Space group: P 1 2/c 1 Cell volume: 698.46 Cell parameters: 8.10257; 4.83656; 17.8289; 90; 88.531; 90; |
| COD ID: 1569412 | |
| CIF file | Formula: - C53.14 H44.05 I6 N12 O1.01 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 15998.3 Cell parameters: 35.5224; 14.9127; 30.922; 90; 102.4; 90; |
| COD ID: 1569413 | |
| CIF file | Formula: - C55.92 H45.25 I6 N12 O1.33 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 15887.3 Cell parameters: 35.6703; 14.9029; 30.5678; 90; 102.121; 90; |
| COD ID: 1569414 | |
| CIF file | Formula: - C53.17 H48.75 I6.01 N12 O0.62 Zn3.01 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: P -1 Cell volume: 8184.8 Cell parameters: 14.8189; 19.1026; 31.814; 101.557; 92.34; 110.826; |
| COD ID: 1569415 | |
| CIF file | Formula: - C45.94 H34.64 I6 N12.54 O0.54 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 16095.9 Cell parameters: 35.62; 14.9567; 30.9945; 90; 102.899; 90; |
| COD ID: 1569416 | |
| CIF file | Formula: - C45.57 H34.77 I6 N12 O1.2 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 16188.5 Cell parameters: 35.3379; 14.8649; 31.6259; 90; 102.979; 90; |
| COD ID: 1569417 | |
| CIF file | Formula: - C50.67 H46.7 I6 N12 O1.42 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: P 1 2/n 1 Cell volume: 15910 Cell parameters: 31.5077; 14.9991; 34.4289; 90; 102.086; 90; |
| COD ID: 1569418 | |
| CIF file | Formula: - C54.39 H49.06 I6 N12 O3.35 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 15705.2 Cell parameters: 34.533; 15.0103; 30.9081; 90; 101.4; 90; |
| COD ID: 1569419 | |
| CIF file | Formula: - C56.93 H43.09 I6.02 N12 O1.61 Zn3.01 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 16341.8 Cell parameters: 35.4079; 14.9066; 31.8633; 90; 103.664; 90; |
| COD ID: 1569420 | |
| CIF file | Formula: - C44.23 H30.91 F0.63 I6 N12 O0.63 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 16373.6 Cell parameters: 35.6889; 14.8458; 31.8064; 90; 103.685; 90; |
| COD ID: 1569421 | |
| CIF file | Formula: - C48.16 H34.29 F0.94 I6 N12 O0.94 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 16333.8 Cell parameters: 35.7099; 14.85945; 31.593; 90; 103.011; 90; |
| COD ID: 1569422 | |
| CIF file | Formula: - C22.86 H16.22 I3.75 N6 O0.37 Zn1.5 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: P -1 Cell volume: 7523.4 Cell parameters: 14.778; 18.2345; 30.797; 98.227; 91.736; 113.055; |
| COD ID: 1569423 | |
| CIF file | Formula: - C49.98 H38.21 I6 N12 O Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 15995 Cell parameters: 35.5509; 14.9182; 30.8851; 90; 102.449; 90; |
| COD ID: 1569424 | |
| CIF file | Formula: - C48.24 H36.74 I6 N12 O0.53 Zn3 - Comments: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J. A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges IUCrJ 10(4) (2023) 497-508 Space group: C 1 2/c 1 Cell volume: 15696.1 Cell parameters: 34.9529; 14.9266; 30.7318; 90; 101.777; 90; |
| COD ID: 1569763 | |
| CIF file | Formula: - C9 H14 N2 O4 - Comments: Saifina, Alina F.; Kartashov, Sergey V.; Saifina, Liliya F.; Fayzullin, Robert R. Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil IUCrJ 10(5) (2023) 584-602 Space group: P 1 21/n 1 Cell volume: 948.76 Cell parameters: 7.884; 7.2121; 16.7362; 90; 94.4437; 90; |
| COD ID: 1569894 | |
| CIF file | Formula: - C14 H16 N2 O10 Zn - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P 1 21/c 1 Cell volume: 1657.46 Cell parameters: 9.4322; 11.3669; 16.0822; 90; 106; 90; |
| COD ID: 1569895 | |
| CIF file | Formula: - C14 H16 Co N2 O10 - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P 43 21 2 Cell volume: 3196.9 Cell parameters: 10.2539; 10.2539; 30.4058; 90; 90; 90; |
| COD ID: 1569896 | |
| CIF file | Formula: - C24 H18 N4 O7 Zn - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1104.36 Cell parameters: 8.5332; 9.6081; 14.1363; 95.32; 97.103; 104.473; |
| COD ID: 1569897 | |
| CIF file | Formula: - C24 H20 Co N4 O8 - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1125.17 Cell parameters: 7.7901; 10.0895; 15.5233; 94.751; 101.411; 107.809; |
| COD ID: 1569898 | |
| CIF file | Formula: - C24 H18 Cu N4 O7 - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P 1 21/n 1 Cell volume: 2194.31 Cell parameters: 7.2074; 16.8579; 18.3599; 90; 100.371; 90; |
| COD ID: 1569899 | |
| CIF file | Formula: - C24 H18 N4 O6 - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: C 1 2/c 1 Cell volume: 1982.9 Cell parameters: 12.02; 11.953; 14.174; 90; 103.163; 90; |
| COD ID: 1569900 | |
| CIF file | Formula: - C50 H48 N8 O14 Zn - Comments: Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties. IUCrJ 10(6) (2023) Space group: P 1 2/c 1 Cell volume: 4709.2 Cell parameters: 14.1895; 14.8309; 22.402; 90; 92.676; 90; |
| COD ID: 1569988 | |
| CIF file | Formula: - C34 H26 N2 S2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1331.33 Cell parameters: 9.4895; 11.6539; 13.4967; 114.125; 100.242; 91.853; |
| COD ID: 1569989 | |
| CIF file | Formula: - C34 H26 N2 S2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: I 1 2/a 1 Cell volume: 2647.5 Cell parameters: 9.8916; 25.9653; 10.937; 90; 109.525; 90; |
| COD ID: 1569990 | |
| CIF file | Formula: - C84 H64 N4 O12 S4 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P 1 2/n 1 Cell volume: 3542.4 Cell parameters: 17.1862; 12.2494; 18.3174; 90; 113.273; 90; |
| COD ID: 1569991 | |
| CIF file | Formula: - C185 H145 N8 O28 S8 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 3980.2 Cell parameters: 10.602; 16.714; 24.181; 71.454; 88.132; 78.607; |
| COD ID: 1569992 | |
| CIF file | Formula: - C49 H35 N2 O12 S2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P 1 21/c 1 Cell volume: 4514.32 Cell parameters: 9.6987; 20.7245; 22.9341; 90; 101.68; 90; |
| COD ID: 1569993 | |
| CIF file | Formula: - C42 H32 N2 O4 S2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P n a 21 Cell volume: 7202.3 Cell parameters: 30.6739; 9.6686; 24.285; 90; 90; 90; |
| COD ID: 1569994 | |
| CIF file | Formula: - C68 H56 Co N4 O2 S4 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: F d d d :2 Cell volume: 14252.7 Cell parameters: 9.8404; 21.4458; 67.537; 90; 90; 90; |
| COD ID: 1569995 | |
| CIF file | Formula: - C68 H56 N4 Ni O2 S4 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: F d d d :2 Cell volume: 14298 Cell parameters: 9.8621; 21.6164; 67.069; 90; 90; 90; |
| COD ID: 1569996 | |
| CIF file | Formula: - C68 H56 N6 O8 S4 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: F d d d :2 Cell volume: 14233.7 Cell parameters: 9.8296; 21.4844; 67.4; 90; 90; 90; |
| COD ID: 1569997 | |
| CIF file | Formula: - C68 H56 Cd N6 O8 S4 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: F d d d :2 Cell volume: 14544 Cell parameters: 9.8116; 21.432; 69.162; 90; 90; 90; |
| COD ID: 1569998 | |
| CIF file | Formula: - C35 H28 Cl2 Cu I N2 S2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1634.7 Cell parameters: 9.496; 10.032; 17.38; 86.772; 84.163; 83.443; |
| COD ID: 1569999 | |
| CIF file | Formula: - C74 H66 Br2 Cu N6 O2 S4 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1629.52 Cell parameters: 9.5108; 11.4444; 16.0164; 105.012; 98.452; 99.178; |
| COD ID: 1570000 | |
| CIF file | Formula: - C42 H33 N3 O8 S2 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1899.8 Cell parameters: 10.1753; 10.952; 18.411; 89.839; 82.711; 69.145; |
| COD ID: 1570001 | |
| CIF file | Formula: - C82 H60 N4 O5 S4 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 3320.3 Cell parameters: 14.2712; 14.7916; 19.2839; 98.124; 104.4; 117.968; |
| COD ID: 1570002 | |
| CIF file | Formula: - C90 H93 N7 O17 S4 Zn2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 4403.4 Cell parameters: 11.873; 17.012; 22.921; 78.006; 76.999; 83.799; |
| COD ID: 1570003 | |
| CIF file | Formula: - C46 H39 N3 O8 S2 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 2095.27 Cell parameters: 10.1309; 11.6998; 19.7642; 76.491; 78.625; 67.929; |
| COD ID: 1570004 | |
| CIF file | Formula: - C46 H37 N3 O7 S2 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 1982.8 Cell parameters: 10.262; 11.2119; 18.905; 87.543; 82.666; 66.797; |
| COD ID: 1570005 | |
| CIF file | Formula: - C48 H38 N2 O6 S2 Zn - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: P 64 2 2 Cell volume: 9334.5 Cell parameters: 15.4656; 15.4656; 45.0635; 90; 90; 120; |
| COD ID: 1570006 | |
| CIF file | Formula: - C76 H56 N4 O4 S4 Zn2 - Comments: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B. Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids. IUCrJ 10(6) (2023) Space group: I 1 2/a 1 Cell volume: 8005.1 Cell parameters: 20.2935; 16.6798; 25.1409; 90; 109.835; 90; |
| COD ID: 1570096 | |
| CIF file | Formula: - C34 H20 F18 N4 - Comments: Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl Single-crystal quality data from polycrystalline samples: finding the needle in the haystack. IUCrJ 10(6) (2023) Space group: P 1 21/n 1 Cell volume: 1724.84 Cell parameters: 12.6847; 5.8648; 23.2236; 90; 93.284; 90; |
| COD ID: 1570097 | |
| CIF file | Formula: - C11 H5 F6 N - Comments: Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl Single-crystal quality data from polycrystalline samples: finding the needle in the haystack. IUCrJ 10(6) (2023) Space group: P 21 21 21 Cell volume: 1062.28 Cell parameters: 5.8577; 10.4534; 17.3482; 90; 90; 90; |
| COD ID: 1570098 | |
| CIF file | Formula: - C14 H11 F5 - Comments: Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl Single-crystal quality data from polycrystalline samples: finding the needle in the haystack. IUCrJ 10(6) (2023) Space group: P -1 Cell volume: 315.32 Cell parameters: 6.3499; 7.2178; 7.3804; 108.087; 93.949; 98.796; |
| COD ID: 1570099 | |
| CIF file | Formula: - C14 H11 F5 - Comments: Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl Single-crystal quality data from polycrystalline samples: finding the needle in the haystack. IUCrJ 10(6) (2023) Space group: I -1 Cell volume: 1239.51 Cell parameters: 10.2296; 8.7819; 14.6776; 106.811; 80.111; 97.168; |
| COD ID: 1570230 | |
| CIF file | Formula: - P4 - Comments: Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar A new polymorph of white phosphorus at ambient conditions IUCrJ 10(6) (2023) 766-771 Space group: P 21 21 21 Cell volume: 12206 Cell parameters: 18.302; 18.302; 36.441; 90; 90; 90; |
| COD ID: 1570231 | |
| CIF file | Formula: - P4 - Comments: Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar A new polymorph of white phosphorus at ambient conditions IUCrJ 10(6) (2023) 766-771 Space group: P 21 21 21 Cell volume: 12190 Cell parameters: 18.298; 18.298; 36.408; 90; 90; 90; |
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