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Information card for entry 7233412
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| Coordinates | 7233412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-n-butyltetrachlorophthalimide |
|---|---|
| Formula | C12 H9 Cl4 N O2 |
| Calculated formula | C12 H9 Cl4 N O2 |
| Title of publication | Charge density distribution in the crystals of N-n-butyltetrachlorophthalimide. Atoms-In-Molecules analysis of different types of halogen interactions |
| Authors of publication | Owczarzak, Agata; Dutkiewicz, Grzegorz; Kubicki, Maciej |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| a | 5.19987 ± 0.00006 Å |
| b | 11.27107 ± 0.00012 Å |
| c | 12.08308 ± 0.00011 Å |
| α | 103.642 ± 0.0008° |
| β | 98.8523 ± 0.0009° |
| γ | 101.498 ± 0.0009° |
| Cell volume | 659.199 ± 0.013 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0131 |
| Residual factor for significantly intense reflections | 0.0131 |
| Weighted residual factors for significantly intense reflections | 0.016 |
| Weighted residual factors for all reflections included in the refinement | 0.016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217643 (current) | 2019-08-22 | cif/ Adding structures of 7233412 via cif-deposit CGI script. |
7233412.cif |
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Users of the data should acknowledge the original authors of the
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