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Information card for entry 7214634
Preview
| Coordinates | 7214634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 Br N O2 |
|---|---|
| Calculated formula | C19 H18 Br N O2 |
| SMILES | Brc1ccc(cc1)C(=O)[O-].[NH3+][C@H](C)c1cc2c(cc1)cccc2 |
| Title of publication | Halogen bond effect on bundling of hydrogen bonded 2-fold helical columns |
| Authors of publication | Sasaki, Toshiyuki; Hisaki, Ichiro; Tsuzuki, Seiji; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5749 |
| a | 38.2177 ± 0.0007 Å |
| b | 6.1954 ± 0.00011 Å |
| c | 7.19732 ± 0.00013 Å |
| α | 90° |
| β | 92.0811 ± 0.0007° |
| γ | 90° |
| Cell volume | 1703.01 ± 0.05 Å3 |
| Cell temperature | 213.1 K |
| Ambient diffraction temperature | 213.1 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214634.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7214634.cif |
| 110931 | 2014-04-20 | cif/ Adding structures of 7214633, 7214634, 7214635, 7214636, 7214637 via cif-deposit CGI script. |
7214634.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.