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Information card for entry 2021311
Preview
| Coordinates | 2021311.cif |
|---|---|
| Structure factors | 2021311.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(4-Chlorophenyl)carbonyl]morpholine |
|---|---|
| Formula | C11 H12 Cl N O2 |
| Calculated formula | C11 H12 Cl N O2 |
| Title of publication | Structures and energetic properties of 4-halobenzamides |
| Authors of publication | Piontek, Aleksandra; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| a | 9.9808 ± 0.0003 Å |
| b | 9.9808 ± 0.0003 Å |
| c | 9.5853 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 826.93 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211628 (current) | 2018-10-25 | cif/ hkl/ Adding structures of 2021309, 2021310, 2021311, 2021312 via cif-deposit CGI script. |
2021311.cif 2021311.hkl |
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Users of the data should acknowledge the original authors of the
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