Information card for entry 4088841

Structure parameters

• Formula: C62 H89 B2 F8 N3 Ni P4
• Calculated formula: C62 H89 B2 F8 N3 Ni P4
• SMILES: [Ni]12([P]3(CN(C[P]1(CCC3)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1)[P]1(CN(C[P]2(CCC1)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Nickel Bis-Diphosphine Complexes: Controlling the Binding and Heterolysis of H2
• Authors of publication: Stolley, Ryan M.; Darmon, Jonathan M.; Das, Parthapratim; Helm, Monte L.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2965
• a: 9.7934 ± 0.0004 Å
• b: 23.4534 ± 0.0008 Å
• c: 26.9825 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6197.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No