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Information card for entry 7035053
Preview
| Coordinates | 7035053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 Br Cl |
|---|---|
| Calculated formula | C13 H10 Br Cl |
| SMILES | Brc1c2c(CCl)ccc3CCc(c23)cc1 |
| Title of publication | Synthesis of a phosphapyracene via metal-mediated cyclization: structural and reactivity effects of acenaphthene precursors. |
| Authors of publication | Wang, Ge; Guino-O, Marites A; Glueck, David S.; Golen, James A.; Daley, Christopher J. A.; Rheingold, Arnold L. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 21 |
| Pages of publication | 9943 - 9954 |
| a | 16.0522 ± 0.0006 Å |
| b | 14.3181 ± 0.0006 Å |
| c | 4.6148 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1060.65 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7035053.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035053.cif |
| 138694 | 2015-06-07 | cif/ Updating files of 7035053, 7035054, 7035055, 7035056, 7035057, 7035058, 7035059, 7035060, 7035061, 7035062 Original log message: Adding full bibliography for 7035053--7035062.cif. |
7035053.cif |
| 135928 | 2015-05-09 | cif/ Adding structures of 7035053, 7035054, 7035055, 7035056, 7035057, 7035058, 7035059, 7035060, 7035061, 7035062 via cif-deposit CGI script. |
7035053.cif |
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Users of the data should acknowledge the original authors of the
structural data.