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Information card for entry 4067137
Preview
| Coordinates | 4067137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H52 Ni P2 |
|---|---|
| Calculated formula | C32 H52 Ni P2 |
| SMILES | [Ni]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[CH]2=[CH]1C=Cc1cc3ccccc3cc21 |
| Title of publication | Carbon−Hydrogen Bond Oxidative Addition of Partially Fluorinated Aromatics to a Ni(PiPr3)2Synthon: The Influence of Steric Bulk on the Thermodynamics and Kinetics of C−H Bond Activation |
| Authors of publication | Hatnean, Jillian A.; Beck, Robert; Borrelli, Jenna D.; Johnson, Samuel A. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 6077 |
| a | 16.3019 ± 0.0025 Å |
| b | 17.5047 ± 0.0027 Å |
| c | 21.8455 ± 0.0034 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6233.8 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178562 (current) | 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 4/06/71. |
4067137.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067137.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067137.cif |
| 34092 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067137, 4067138, 4067139, 4067140, 4067141 via cif-deposit CGI script. |
4067137.cif |
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Users of the data should acknowledge the original authors of the
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