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Information card for entry 2240584
Preview
| Coordinates | 2240584.cif |
|---|---|
| Structure factors | 2240584.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Bromomethyl-2-chloro-6-(dibromomethyl)quinoline |
|---|---|
| Formula | C11 H7 Br3 Cl N |
| Calculated formula | C11 H7 Br3 Cl N |
| SMILES | BrCc1c(Cl)nc2c(c1)cc(cc2)C(Br)Br |
| Title of publication | Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline |
| Authors of publication | Gayathri, Kasirajan; Mohan, Palathurai S.; Howard, Judith A. K.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o354 - o355 |
| a | 8.9042 ± 0.0005 Å |
| b | 9.3375 ± 0.0004 Å |
| c | 15.5107 ± 0.0007 Å |
| α | 90° |
| β | 104.553 ± 0.005° |
| γ | 90° |
| Cell volume | 1248.23 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240584.cif 2240584.hkl |
| 136380 | 2015-05-13 | cif/ hkl/ Adding structures of 2240584 via cif-deposit CGI script. |
2240584.cif 2240584.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.