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Information card for entry 4113912
Preview
| Coordinates | 4113912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [[Ph2BP2]PtMe2][ASN] |
|---|---|
| Formula | C48 H56 B N P2 Pt |
| Calculated formula | C48 H56 B N P2 Pt |
| SMILES | [Pt]1([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C.[N+]12(CCCC1)CCCC2 |
| Title of publication | Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes: Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand Exchange and Benzene C-H Activation Processes |
| Authors of publication | J. Christopher Thomas; Jonas C. Peters |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8870 - 8888 |
| a | 14.7979 ± 0.0006 Å |
| b | 15.949 ± 0.0007 Å |
| c | 17.6093 ± 0.0007 Å |
| α | 90° |
| β | 91.488 ± 0.001° |
| γ | 90° |
| Cell volume | 4154.6 ± 0.3 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4113912.cif |
| 178910 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39. |
4113912.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113912.cif |
| 67188 | 2012-09-20 | cif/ Adding structures of 4113912 via cif-deposit CGI script. |
4113912.cif |
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Users of the data should acknowledge the original authors of the
structural data.