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Information card for entry 2244005
Preview
| Coordinates | 2244005.cif |
|---|---|
| Structure factors | 2244005.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(piperazine-1,4-diium)-3,5-dinitro-2-oxidobenzoate–piperazine (1/1) |
|---|---|
| Formula | C13 H21 N5 O8 |
| Calculated formula | C13 H21 N5 O8 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
| Authors of publication | Subha, Veerappan; Seethalakshmi, Thangaraj; Balakrishnan, Thangavelu; Judith Percino, M.; Venkatesan, Perumal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 6.6211 ± 0.0016 Å |
| b | 11.891 ± 0.003 Å |
| c | 12.389 ± 0.003 Å |
| α | 116.32 ± 0.005° |
| β | 98.878 ± 0.005° |
| γ | 98.39 ± 0.005° |
| Cell volume | 838.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272049 (current) | 2022-01-15 | cif/ hkl/ Adding structures of 2244005 via cif-deposit CGI script. |
2244005.cif 2244005.hkl |
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Users of the data should acknowledge the original authors of the
structural data.