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Information card for entry 7035054
Preview
| Coordinates | 7035054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 Br Cl |
|---|---|
| Calculated formula | C11 H8 Br Cl |
| SMILES | Brc1c2c(CCl)cccc2ccc1 |
| 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 | 8.0594 ± 0.0003 Å |
| b | 28 ± 0.001 Å |
| c | 8.3318 ± 0.0003 Å |
| α | 90° |
| β | 90.138 ± 0.001° |
| γ | 90° |
| Cell volume | 1880.18 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0288 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7035054.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. |
7035054.cif |
| 135928 | 2015-05-09 | cif/ Adding structures of 7035053, 7035054, 7035055, 7035056, 7035057, 7035058, 7035059, 7035060, 7035061, 7035062 via cif-deposit CGI script. |
7035054.cif |
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Users of the data should acknowledge the original authors of the
structural data.