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Information card for entry 4509516
Preview
Coordinates | 4509516.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3,3',5,5'-Tetramethyl-4,4'-bipyrazolium Dithionate, Dihydrate |
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Formula | C10 H20 N4 O8 S2 |
Calculated formula | C10 H20 N4 O8 S2 |
SMILES | S(=O)(=O)(S(=O)(=O)[O-])[O-].O.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C |
Title of publication | Hydrogen Bonding Patterns and Supramolecular Structure of 4,4′-Bipyrazolium Salts |
Authors of publication | Boldog, Ishtvan; Daran, Jean-Claude; Chernega, Alexander N.; Rusanov, Eduard B.; Krautscheid, Harald; Domasevitch, Konstantin V. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 6 |
Pages of publication | 2895 |
a | 10.936 ± 0.002 Å |
b | 11.701 ± 0.002 Å |
c | 14.855 ± 0.003 Å |
α | 90° |
β | 110.93 ± 0.03° |
γ | 90° |
Cell volume | 1775.5 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0761 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for significantly intense reflections | 0.1137 |
Weighted residual factors for all reflections included in the refinement | 0.1262 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4509516.html
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