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Information card for entry 4083536
Preview
| Coordinates | 4083536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 B F5 O P |
|---|---|
| Calculated formula | C20 H23 B F5 O P |
| SMILES | P1(=[O][BH](c2c1cccc2)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C |
| Title of publication | Synthesis and Reactivity ofo-Phosphane Oxide Substituted Aryl(hydro)borates and Aryl(hydro)boranes |
| Authors of publication | Breunig, Jens Michael; Lehmann, Felix; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 12 |
| Pages of publication | 3163 |
| a | 8.2095 ± 0.0005 Å |
| b | 20.649 ± 0.0009 Å |
| c | 12.0842 ± 0.0007 Å |
| α | 90° |
| β | 100.62 ± 0.005° |
| γ | 90° |
| Cell volume | 2013.4 ± 0.19 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 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. |
4083536.cif |
| 178724 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/35. |
4083536.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4083536.cif |
| 119236 | 2014-07-05 | cif/ Updating files of 4083529, 4083530, 4083531, 4083532, 4083533, 4083534, 4083535, 4083536, 4083537, 4083538, 4083539, 4083540, 4083541, 4083542, 4083543, 4083544 Original log message: Adding full bibliography for 4083529--4083544.cif. |
4083536.cif |
| 116000 | 2014-06-06 | cif/ Adding structures of 4083529, 4083530, 4083531, 4083532, 4083533, 4083534, 4083535, 4083536, 4083537, 4083538, 4083539, 4083540, 4083541, 4083542, 4083543, 4083544 via cif-deposit CGI script. |
4083536.cif |
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Users of the data should acknowledge the original authors of the
structural data.