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Information card for entry 7228112
Preview
| Coordinates | 7228112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Methyl 3-nitrobenzoic acid |
|---|---|
| Formula | C8 H7 N O4 |
| Calculated formula | C8 H7 N O4 |
| Title of publication | Reorganized, weak C‒H⋯O interactions directly modify the mechanical properties and compaction performance of a series of nitrobenzoic acids |
| Authors of publication | Singaraju, Aditya B.; Nguyen, Kyle; Swenson, Dale C.; Iyer, Mamta; Haware, Rahul V.; Stevens, Lewis L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 7.4313 ± 0.0003 Å |
| b | 21.1153 ± 0.0006 Å |
| c | 10.3853 ± 0.0004 Å |
| α | 90° |
| β | 99.921 ± 0.001° |
| γ | 90° |
| Cell volume | 1605.23 ± 0.1 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195767 (current) | 2017-04-26 | cif/ Adding structures of 7228111, 7228112 via cif-deposit CGI script. |
7228112.cif |
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Users of the data should acknowledge the original authors of the
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