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Information card for entry 4067019
Preview
| Coordinates | 4067019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 B Cl F9 P |
|---|---|
| Calculated formula | C21 H20 B Cl F9 P |
| SMILES | [B]1(Cl)(C[P+](C(C)(C)C)(C(C)(C)C)c2c1c(c(c(c2F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Rigid, Fluoroarene-Containing Phosphonium Borates and Boranes: Syntheses and Reactivity Studies |
| Authors of publication | Schnurr, Anna; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 6012 |
| a | 10.0403 ± 0.0008 Å |
| b | 12.7948 ± 0.0011 Å |
| c | 17.9642 ± 0.0015 Å |
| α | 90° |
| β | 104.693 ± 0.002° |
| γ | 90° |
| Cell volume | 2232.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 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. |
4067019.cif |
| 178505 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/70. |
4067019.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4067019.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067019.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067019.cif |
| 34056 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067018, 4067019, 4067020, 4067021, 4067022, 4067023, 4067024, 4067025, 4067026 via cif-deposit CGI script. |
4067019.cif |
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Users of the data should acknowledge the original authors of the
structural data.