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Information card for entry 7240993
Preview
| Coordinates | 7240993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Methyl p-toluate TPHAP |
|---|---|
| Formula | C49 H39 Br2 N9 O11.9 |
| Calculated formula | C49 H39 Br2 N9 O11.9035 |
| Title of publication | Pyridinium modification of a hexaazaphenalene skeleton: structure and spectroelectrochemical analysis |
| Authors of publication | Deekamwong, Krittanun; Usov, Pavel M.; Ohtsu, Hiroyoshi; Kawano, Masaki |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.8313 ± 0.0004 Å |
| b | 24.965 ± 0.0013 Å |
| c | 26.4024 ± 0.0013 Å |
| α | 75.376 ± 0.004° |
| β | 84.342 ± 0.004° |
| γ | 88.14 ± 0.004° |
| Cell volume | 4970.2 ± 0.4 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123.15 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 | 0.2463 |
| Residual factor for significantly intense reflections | 0.1177 |
| Weighted residual factors for significantly intense reflections | 0.2609 |
| Weighted residual factors for all reflections included in the refinement | 0.3372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254820 (current) | 2020-08-05 | cif/ Adding structures of 7240990, 7240991, 7240992, 7240993 via cif-deposit CGI script. |
7240993.cif |
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