Information card for entry 4107329

Structure parameters

• Formula: C73 H112 B2 F8 N6 Ni O P4
• Calculated formula: C73 H112 B2 F8 N6 Ni O P4
• SMILES: [Ni]12([P]3(C4CCCCC4)CN(C[P]1(C1CCCCC1)CN(C3)Cc1ccccc1)Cc1ccccc1)([P]1(C3CCCCC3)CN(C[P]2(C2CCCCC2)CN(Cc2ccccc2)C1)Cc1ccccc1)C#[N]C1CCCCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(CC)CC.CC#N
• Title of publication: The Role of the Second Coordination Sphere of [Ni(PCy2NBz2)2](BF4)2 in Reversible Carbon Monoxide Binding
• Authors of publication: Aaron D. Wilson; Kendra Fraze; Brendan Twamley; Susie M. Miller; Daniel L. DuBois; M. Rakowski DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1061 - 1068
• a: 12.5357 ± 0.0007 Å
• b: 17.9197 ± 0.0009 Å
• c: 33.6355 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7555.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No