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Information card for entry 4063568
Preview
| Coordinates | 4063568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H31 B F15 N O P2 |
|---|---|
| Calculated formula | C54 H31 B F15 N O P2 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)O.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Investigation of the Reactivity of Hydroxyborate Salts with Group IV Metal Complexes: Synthesis and Structural Characterization of the Zirconium and Hafnium Ionic Complexes [PPN]+[Cp2MMe(OB(C6F5)3)]− |
| Authors of publication | Kelsen, Vinciane; Vallée, Christophe; Jeanneau, Erwann; Bibal, Christine; Santini, Catherine C.; Chauvin, Yves; Olivier-Bourbigou, Hélène |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 16 |
| Pages of publication | 4284 |
| a | 12.7244 ± 0.0003 Å |
| b | 14.017 ± 0.0004 Å |
| c | 16.7119 ± 0.0004 Å |
| α | 67.3774 ± 0.0009° |
| β | 88.071 ± 0.001° |
| γ | 64.514 ± 0.001° |
| Cell volume | 2452.33 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0845 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4063568.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. |
4063568.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063568.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063568.cif |
| 25631 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4063568, 4063569, 4063570 via cif-deposit CGI script. |
4063568.cif |
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Users of the data should acknowledge the original authors of the
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