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Information card for entry 2243594
Preview
| Coordinates | 2243594.cif |
|---|---|
| Structure factors | 2243594.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Clozapinium hydrogen bis(3,5-dinitrobenzoate) |
|---|---|
| Chemical name | 4-[6-Chloro-2,9-diazatricyclo[9.4.0.0^3,8^]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methylpiperazin-1-ium 3,5-dinitrobenzoate–3,5-dinitrobenzic acid (1/1) |
| Formula | C32 H27 Cl N8 O12 |
| Calculated formula | C32 H27 Cl N8 O12 |
| Title of publication | A very short O—H···O hydrogen bond in the structure of clozapinium hydrogen bis(3,5-dinitrobenzoate) |
| Authors of publication | Shaibah, Mohammed A. E.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1629 - 1633 |
| a | 7.4102 ± 0.0006 Å |
| b | 24.629 ± 0.002 Å |
| c | 18.446 ± 0.001 Å |
| α | 90° |
| β | 98.478 ± 0.006° |
| γ | 90° |
| Cell volume | 3329.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1266 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243594.cif 2243594.hkl |
| 256387 | 2020-09-12 | cif/ hkl/ Adding structures of 2243594 via cif-deposit CGI script. |
2243594.cif 2243594.hkl |
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Users of the data should acknowledge the original authors of the
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