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Information card for entry 7214015
Preview
| Coordinates | 7214015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 Br N O2 |
|---|---|
| Calculated formula | C18 H16 Br N O2 |
| SMILES | c1c(ccc2ccccc12)C(=O)[O-].c1(c(cccc1)Br)C[NH3+] |
| Title of publication | Control of crystal structures of fluorescent two-component supramolecular systems by varying substituents and their positions |
| Authors of publication | Tanaka, Yuki; Tabata, Hideyuki; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 9 |
| Pages of publication | 1741 |
| a | 4.637 ± 0.0018 Å |
| b | 11.658 ± 0.004 Å |
| c | 15.392 ± 0.005 Å |
| α | 67.925 ± 0.012° |
| β | 82.161 ± 0.015° |
| γ | 85.996 ± 0.018° |
| Cell volume | 763.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7214015.cif |
| 180471 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/40. |
7214015.cif |
| 105223 | 2014-03-11 | cif/ Adding structures of 7214013, 7214014, 7214015, 7214016, 7214017, 7214018 via cif-deposit CGI script. |
7214015.cif |
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Users of the data should acknowledge the original authors of the
structural data.