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Information card for entry 7247180
Preview
| Coordinates | 7247180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Bromoacetophenone azine |
|---|---|
| Formula | C16 H14 Br2 N2 |
| Calculated formula | C16 H14 Br2 N2 |
| Title of publication | Crystal environment induced symmetry reduction (CEISR): deep analysis of para-chloroacetophenone azine and generalization |
| Authors of publication | Bhoday, Harmeet; Yang, Kaidi; Kelley, Steven P.; Glaser, Rainer |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 33 |
| Pages of publication | 4638 - 4657 |
| a | 5.5678 ± 0.0002 Å |
| b | 8.7473 ± 0.0004 Å |
| c | 15.6491 ± 0.0007 Å |
| α | 90° |
| β | 98.8027 ± 0.0014° |
| γ | 90° |
| Cell volume | 753.18 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0215 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286106 (current) | 2023-09-05 | cif/ Updating files of 7247179, 7247180, 7247181, 7247182 Original log message: Adding full bibliography for 7247179--7247182.cif. |
7247180.cif |
| 285613 | 2023-08-11 | cif/ Adding structures of 7247179, 7247180, 7247181, 7247182 via cif-deposit CGI script. |
7247180.cif |
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Users of the data should acknowledge the original authors of the
structural data.