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Information card for entry 2228481
Preview
Coordinates | 2228481.cif |
---|---|
Structure factors | 2228481.hkl |
Original IUCr paper | HTML |
Chemical name | 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate |
---|---|
Formula | C42 H38 N4 O10 S4 |
Calculated formula | C42 H38 N4 O10 S4 |
SMILES | c1(c(SSc2c(cccc2)C(=O)O)cccc1)C(=O)[O-].[nH]1c[n+](cc1)Cc1ccc(C[n+]2c[nH]cc2)cc1.O.c1(c(cccc1)SSc1c(cccc1)C(=O)O)C(=O)[O-].O |
Title of publication | 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate |
Authors of publication | Liu, Zhengming; Liu, Qiang; Yuan, Limin; Liu, Wenlong |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3230 |
a | 4.6776 ± 0.0011 Å |
b | 12.201 ± 0.003 Å |
c | 18.85 ± 0.004 Å |
α | 107.985 ± 0.003° |
β | 90.686 ± 0.003° |
γ | 100.634 ± 0.003° |
Cell volume | 1002.9 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0634 |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for significantly intense reflections | 0.1151 |
Weighted residual factors for all reflections included in the refinement | 0.1339 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2228481.html
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Users of the data should acknowledge the original authors of the
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