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Information card for entry 4064018
Preview
| Coordinates | 4064018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H18 B F3 N O3 P S |
|---|---|
| Calculated formula | C10 H18 B F3 N O3 P S |
| SMILES | [P+](B1C=CC=CN1CC)(C)(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Cationic 1,2-Azaborine Adducts of Trimethylphosphine, Triphenylphosphine oxide, and Pyridine-N-oxide. |
| Authors of publication | Marwitz, Adam J. V.; Jenkins, Jesse T.; Zakharov, Lev N.; Liu, Shih-Yuan |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 1 |
| Pages of publication | 52 - 54 |
| a | 8.3208 ± 0.0013 Å |
| b | 8.759 ± 0.0013 Å |
| c | 11.6164 ± 0.0017 Å |
| α | 108.031 ± 0.002° |
| β | 106.341 ± 0.002° |
| γ | 90.357 ± 0.002° |
| Cell volume | 768.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4064018.cif |
| 178502 | 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 4/06/40. |
4064018.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064018.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064018.cif |
| 32753 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064018 via cif-deposit CGI script. |
4064018.cif |
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Users of the data should acknowledge the original authors of the
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