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Information card for entry 4083661
Preview
| Coordinates | 4083661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Br2 O P |
|---|---|
| Calculated formula | C22 H15 Br2 O P |
| SMILES | Brc1c(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1ccccc2 |
| Title of publication | Characterization of Azulenylphosphine Derivatives. Unexpected Debromination and Its Synthetic Utility in the Preparation of 2-Substituted Azulene |
| Authors of publication | Mustafizur Rahman, A. F. M.; Murafuji, Toshihiro; Shibasaki, Toshihisa; Suetake, Kouichi; Kurotobi, Kei; Sugihara, Yoshikazu; Azuma, Nagao; Mikata, Yuji |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 12 |
| Pages of publication | 2971 |
| a | 6.707 ± 0.006 Å |
| b | 31.633 ± 0.007 Å |
| c | 9.144 ± 0.003 Å |
| α | 90° |
| β | 101.34 ± 0.04° |
| γ | 90° |
| Cell volume | 1902.1 ± 1.9 Å3 |
| Cell temperature | 298.2 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 significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.1964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4083661.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4083661.cif |
| 117704 | 2014-06-15 | cif/ Adding structures of 4083661, 4083662 via cif-deposit CGI script. |
4083661.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.