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Information card for entry 7234204
Preview
Coordinates | 7234204.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H52 Co N12 Na2 O18 S8 |
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Calculated formula | C36 H52 Co N12 Na2 O18 S8 |
SMILES | c1(ccc(cc1)S(=O)(=O)N=C1N(C=CS1)[Co](N1C=CSC1=NS(=O)(=O)c1ccc(N)cc1)([OH2])([OH2])(N1C=CSC1=NS(=O)(=O)c1ccc(cc1)N)N1C=CSC1=NS(=O)(=O)c1ccc(cc1)N)N.O.[Na+].O.O.[Na+].O.O.O.O.O |
Title of publication | Coordination-induced conformation diversity for pharmaceutical polymorph control |
Authors of publication | Kang, Juan; Wang, Yongli; Chen, Yifu; Huang, Xin; Yin, Qiuxiang; Wang, Na; Hao, Hongxun |
Journal of publication | CrystEngComm |
Year of publication | 2019 |
Journal volume | 21 |
Journal issue | 43 |
Pages of publication | 6585 |
a | 12.4803 ± 0.0005 Å |
b | 7.7683 ± 0.0004 Å |
c | 27.2802 ± 0.0015 Å |
α | 90° |
β | 90.8 ± 0.004° |
γ | 90° |
Cell volume | 2644.6 ± 0.2 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0735 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.1272 |
Weighted residual factors for all reflections included in the refinement | 0.1464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7234204.html
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Users of the data should acknowledge the original authors of the
structural data.