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Information card for entry 4509517
Preview
| Coordinates | 4509517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,3',5,5'-Tetramethyl-4,4'-bipyrazolium Perchlorate, Monohydrate |
|---|---|
| Formula | C10 H18 Cl2 N4 O9 |
| Calculated formula | C10 H18 Cl2 N4 O9 |
| SMILES | Cl(=O)(=O)(=O)[O-].Cl(=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 | 8.624 ± 0.002 Å |
| b | 10.773 ± 0.002 Å |
| c | 11.685 ± 0.003 Å |
| α | 116.12 ± 0.03° |
| β | 100.45 ± 0.02° |
| γ | 102.28 ± 0.03° |
| Cell volume | 904.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.2156 |
| Weighted residual factors for all reflections included in the refinement | 0.2239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509517.cif |
| 179631 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/95. |
4509517.cif |
| 97325 | 2014-01-29 | cif/ Adding structures of 4509500, 4509501, 4509502, 4509503, 4509504, 4509505, 4509506, 4509507, 4509508, 4509509, 4509510, 4509511, 4509512, 4509513, 4509514, 4509515, 4509516, 4509517 via cif-deposit CGI script. |
4509517.cif |
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Users of the data should acknowledge the original authors of the
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