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Information card for entry 2019322
Preview
Coordinates | 2019322.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 2,2'-Disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione‒dimethylformamide‒water (3/2/4) |
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Formula | C24 H34 N14 O12 S6 |
Calculated formula | C24 H34 N14 O12 S6 |
SMILES | O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=CN(C)C.O=CN(C)C.O.O.O.O |
Title of publication | Three-dimensional hydrogen-bonded assembly in 2,2'-disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione‒dimethylformamide‒water (3/2/4) |
Authors of publication | Wu, De-Hong |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 12 |
Pages of publication | 1545 - 1548 |
a | 8.0655 ± 0.0016 Å |
b | 10.391 ± 0.002 Å |
c | 12.735 ± 0.003 Å |
α | 105.6 ± 0.01° |
β | 103.47 ± 0.01° |
γ | 102.81 ± 0.02° |
Cell volume | 952.5 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.064 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0985 |
Weighted residual factors for all reflections included in the refinement | 0.1097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/2019322.html
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Users of the data should acknowledge the original authors of the
structural data.