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Information card for entry 7017076
Preview
| Coordinates | 7017076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H40 B F2 N P2 |
|---|---|
| Calculated formula | C26 H40 B F2 N P2 |
| SMILES | P(c1c(N2c3c([P](C(C)C)(C(C)C)[B]2(F)F)cc(C)cc3)ccc(C)c1)(C(C)C)C(C)C |
| Title of publication | Experimental and computational exploration of the dynamic behavior of (PNP)BF(2), a boron compound supported by an amido/bis(phosphine) pincer ligand. |
| Authors of publication | Demott, Jessica C.; Surawatanawong, Panida; Barnett, Shoshanna M.; Chen, Chun-Hsing; Foxman, Bruce M.; Ozerov, Oleg V. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 43 |
| Pages of publication | 11562 - 11570 |
| a | 13.715 ± 0.004 Å |
| b | 15.645 ± 0.004 Å |
| c | 12.476 ± 0.003 Å |
| α | 90° |
| β | 103.442 ± 0.004° |
| γ | 90° |
| Cell volume | 2603.7 ± 1.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections | 0.1584 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9642 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7017076.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7017076.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017076.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017076.cif |
| 30042 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017075, 7017076 via cif-deposit CGI script. |
7017076.cif |
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