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Information card for entry 4509510
Preview
Coordinates | 4509510.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,4'-bipyrazolium iodate(V), 3:1:1 adduct with iodic acid and water |
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Formula | C18 H26 I8 N12 O26 |
Calculated formula | C18 H26 I8 N12 O26 |
SMILES | c1c(c2c[nH][nH+]c2)c[nH+][nH]1.c1c(c2c[nH][nH+]c2)c[nH+][nH]1.c1[nH][nH+]cc1c1c[nH][nH+]c1.[I](=O)(=O)[O-].[I](=O)(=O)[O-].[I](=O)(=O)[O-].[I](O)(=O)=O.O.[I](=O)(=O)[O-].[I](=O)(=O)[O-].[I](=O)(=O)[O-].[I](O)(=O)=O.O |
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 | 9.923 ± 0.002 Å |
b | 20.399 ± 0.004 Å |
c | 10.364 ± 0.002 Å |
α | 90° |
β | 97.15 ± 0.03° |
γ | 90° |
Cell volume | 2081.6 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0424 |
Residual factor for significantly intense reflections | 0.0257 |
Weighted residual factors for significantly intense reflections | 0.0666 |
Weighted residual factors for all reflections included in the refinement | 0.0713 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4509510.html
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