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Information card for entry 2312429
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| Coordinates | 2312429.cif |
|---|---|
| Structure factors | 2312429.hkl |
| Original IUCr paper | HTML |
| Chemical name | Acridin-10-ium 4-nitrobenzoate |
|---|---|
| Formula | C20 H14 N2 O4 |
| Calculated formula | C20 H14 N2 O4 |
| Title of publication | Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study. |
| Authors of publication | Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 4 |
| a | 7.6186 ± 0.0002 Å |
| b | 9.4985 ± 0.0002 Å |
| c | 11.9173 ± 0.0003 Å |
| α | 105.38 ± 0.001° |
| β | 95.005 ± 0.001° |
| γ | 93.78 ± 0.001° |
| Cell volume | 824.78 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290543 (current) | 2024-03-20 | cif/ hkl/ Adding structures of 2312429, 2312430 via cif-deposit CGI script. |
2312429.cif 2312429.hkl |
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Users of the data should acknowledge the original authors of the
structural data.