Information card for entry 4104249

Structure parameters

• Common name: DpppNippbbbme2, MeCN
• Formula: C59 H61 N3 Ni P4
• Calculated formula: C59 H61 N3 Ni P4
• SMILES: c1(ccccc1)[P]12CN(Cc3ccccc3)C[P](CN(Cc3ccccc3)C1)(c1ccccc1)[Ni]12[P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1.CC#N
• Title of publication: Mechanistic Insights into Catalytic H2 Oxidation by Ni Complexes Containing a Diphosphine Ligand with a Positioned Amine Base
• Authors of publication: Jenny Y. Yang; R. Morris Bullock; Wendy J. Shaw; Brendan Twamley; Kendra Fraze; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5935 - 5945
• a: 18.3808 ± 0.0007 Å
• b: 11.6486 ± 0.0004 Å
• c: 23.6805 ± 0.0009 Å
• α: 90°
• β: 97.353 ± 0.001°
• γ: 90°
• Cell volume: 5028.6 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No