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Information card for entry 4113915
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| Coordinates | 4113915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ph2BP2[Pt(Me)(THF)2THF |
|---|---|
| Formula | C51 H61 B O3 P2 Pt |
| Calculated formula | C51 H61 B O3 P2 Pt |
| SMILES | [Pt]1([P](C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)[O]1CCCC1.O1CCCC1.O1CCCC1 |
| 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 | 12.21 ± 0.004 Å |
| b | 12.803 ± 0.004 Å |
| c | 16.205 ± 0.005 Å |
| α | 109.614 ± 0.005° |
| β | 104.361 ± 0.005° |
| γ | 96.489 ± 0.005° |
| Cell volume | 2257.6 ± 1.2 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| 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. |
4113915.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. |
4113915.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113915.cif |
| 67191 | 2012-09-20 | cif/ Adding structures of 4113915 via cif-deposit CGI script. |
4113915.cif |
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Users of the data should acknowledge the original authors of the
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