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Information card for entry 4509942
Preview
| Coordinates | 4509942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H2 Br4 O4 |
|---|---|
| Calculated formula | C8 H2 Br4 O4 |
| SMILES | c1(c(C(=O)O)c(c(c(c1Br)C(=O)O)Br)Br)Br |
| 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 | 8.0299 ± 0.0009 Å |
| b | 10.3117 ± 0.0011 Å |
| c | 7.0948 ± 0.0008 Å |
| α | 90° |
| β | 99.5592 ± 0.0011° |
| γ | 90° |
| Cell volume | 579.31 ± 0.11 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| RFsqd | 0.03379 |
| Goodness-of-fit parameter for all reflections | 2.16 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| 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. |
4509942.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. |
4509942.cif |
| 104139 | 2014-03-10 | cif/ Adding structures of 4509942 via cif-deposit CGI script. |
4509942.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.