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Information card for entry 4504867
Preview
| Coordinates | 4504867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H9 Br2 N |
|---|---|
| Calculated formula | C13 H9 Br2 N |
| SMILES | c1(cc2c(cc1)n(c1c2cc(cc1)Br)C)Br |
| Title of publication | Design of Potentially Photorefractive Liquid Crystalline Materials: Derivatives of 3,6-Disubstituted Carbazole |
| Authors of publication | Belloni, Maura; Kariuki, Benson M.; Manickam, M.; Wilkie, John; Preece, Jon A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1443 |
| a | 22.6571 ± 0.0003 Å |
| b | 4.0725 ± 0.0001 Å |
| c | 12.5717 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1160 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504867.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504867.cif |
| 179583 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504867.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504867.cif |
| 50022 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504866, 4504867, 4504868, 4504869, 4504870, 4504871 via cif-deposit CGI script. |
4504867.cif |
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Users of the data should acknowledge the original authors of the
structural data.