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Information card for entry 4509941
Preview
| Coordinates | 4509941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 Br4 N4 O6 |
|---|---|
| Calculated formula | C18 H18 Br4 N4 O6 |
| SMILES | c1(c[nH+]ccc1)N.C(=O)(c1c(Br)c(Br)c(C(=O)[O-])c(Br)c1Br)[O-].O.c1(c[nH+]ccc1)N.O |
| Title of publication | Tetrabromoterepthalic Acid in Designing Co-crystals and Salts: Modification of Optical Properties and Schottky Barrier Effect |
| Authors of publication | Dey, Sanjoy Kumar; Saha, Rajat; Biswas, Susobhan; Layek, Animesh; Middya, Somnath; Steele, Ian M.; Fleck, Michel; Ray, Partha Pratim; Kumar, Sanjay |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 207 |
| a | 9.2517 ± 0.0003 Å |
| b | 7.0646 ± 0.0002 Å |
| c | 18.7083 ± 0.0007 Å |
| α | 90° |
| β | 101.565 ± 0.002° |
| γ | 90° |
| Cell volume | 1197.94 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.136 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4509941.cif |
| 179635 | 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 4/50/99. |
4509941.cif |
| 104138 | 2014-03-10 | cif/ Adding structures of 4509941 via cif-deposit CGI script. |
4509941.cif |
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Users of the data should acknowledge the original authors of the
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