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Information card for entry 7231890
Preview
| Coordinates | 7231890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 N3 O5 |
|---|---|
| Calculated formula | C11 H11 N3 O5 |
| Title of publication | Design of 4-aminobenzoic acid two-component molecular crystals: prediction and experiments |
| Authors of publication | Manin, Alex N.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 2119 |
| a | 7.6177 ± 0.0005 Å |
| b | 6.5936 ± 0.0004 Å |
| c | 22.5748 ± 0.0014 Å |
| α | 90° |
| β | 97.516 ± 0.001° |
| γ | 90° |
| Cell volume | 1124.15 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223637 (current) | 2019-11-07 | cif/ Updating files of 7231888, 7231889, 7231890, 7231891, 7231892 Original log message: Adding full bibliography for 7231888--7231892.cif. |
7231890.cif |
| 212203 | 2018-11-28 | cif/ Adding structures of 7231888, 7231889, 7231890, 7231891, 7231892 via cif-deposit CGI script. |
7231890.cif |
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Users of the data should acknowledge the original authors of the
structural data.