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Information card for entry 7218145
Preview
| Coordinates | 7218145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H22 Br12 N4 O12 |
|---|---|
| Calculated formula | C34 H22 Br12 N4 O12 |
| SMILES | c1(c(Br)c(c(c(Br)c1C(=O)[O-])Br)C(=O)[O-])Br.c1(c(Br)c(Br)c(c(Br)c1Br)C(=O)O)C(=O)O.[nH]1c([nH+]cc1C)C.Brc1c(c(Br)c(c(c1Br)C(=O)O)Br)C(=O)O.[nH]1c([nH+]cc1C)C |
| Title of publication | Investigation of Hydrogen Bonding Patterns in A Series of Multi-component Molecular Solids Formed by Tetrabromoterephthalic Acid with Selected N-heterocycles |
| Authors of publication | Wang, Lei; Hu, Yanjing; Xu, Wenyan; pang, Yanyan; Liu, Faqian; Yang, Yu |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 9.0669 ± 0.0004 Å |
| b | 11.1569 ± 0.0004 Å |
| c | 12.8684 ± 0.0004 Å |
| α | 106.546 ± 0.003° |
| β | 106.524 ± 0.004° |
| γ | 100.289 ± 0.004° |
| Cell volume | 1147.58 ± 0.09 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
7218145.cif |
| 180512 | 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 7/21/81. |
7218145.cif |
| 123924 | 2014-09-17 | cif/ Adding structures of 7218140, 7218141, 7218142, 7218143, 7218144, 7218145, 7218146, 7218147 via cif-deposit CGI script. |
7218145.cif |
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Users of the data should acknowledge the original authors of the
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