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Information card for entry 4509944
Preview
| Coordinates | 4509944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 Br4 N6 O6 |
|---|---|
| Calculated formula | C20 H14 Br4 N6 O6 |
| SMILES | c1(c(c(C(=O)O)c(c(c1C(=O)O)Br)Br)Br)Br.c1cccc(n1)c1nnc(c2ccccn2)nn1.O.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 | 8.4983 ± 0.0005 Å |
| b | 8.7073 ± 0.0004 Å |
| c | 9.9547 ± 0.0005 Å |
| α | 92.062 ± 0.002° |
| β | 112.55 ± 0.003° |
| γ | 114.459 ± 0.002° |
| Cell volume | 602.4 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0603 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
4509944.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. |
4509944.cif |
| 104141 | 2014-03-10 | cif/ Adding structures of 4509944 via cif-deposit CGI script. |
4509944.cif |
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Users of the data should acknowledge the original authors of the
structural data.