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Information card for entry 7024389
Preview
| Coordinates | 7024389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 Br O2 P |
|---|---|
| Calculated formula | C14 H16 Br O2 P |
| SMILES | P(c1cccc2cccc(c12)Br)(OCC)OCC |
| Title of publication | Syntheses and characterization of bis(trifluoromethyl)phosphino naphthalenes and acenaphthenes. |
| Authors of publication | Wawrzyniak, Piotr; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kilian, Petr |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 1 |
| Pages of publication | 85 - 92 |
| a | 12.9724 ± 0.0019 Å |
| b | 7.7244 ± 0.0009 Å |
| c | 15.217 ± 0.002 Å |
| α | 90° |
| β | 113.655 ± 0.003° |
| γ | 90° |
| Cell volume | 1396.7 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0649 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7024389.cif |
| 179948 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43. |
7024389.cif |
| 92465 | 2014-01-12 | cif/ Adding structures of 7024387, 7024388, 7024389, 7024390 via cif-deposit CGI script. |
7024389.cif |
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Users of the data should acknowledge the original authors of the
structural data.