Information card for entry 4120000

Structure parameters

• Formula: C48 H96 N4 Ni P4
• Calculated formula: C48 H96 N4 Ni P4
• SMILES: [Ni]12([P]3(C4CCCCC4)CN(C(C)(C)C)C[P]1(C1CCCCC1)CN(C(C)(C)C)C3)[P]1(C3CCCCC3)CN(C(C)(C)C)C[P]2(C2CCCCC2)CN(C(C)(C)C)C1
• Title of publication: Two Pathways for Electrocatalytic Oxidation of Hydrogen by a Nickel Bis(diphosphine) Complex with Pendant Amines in the Second Coordination Sphere
• Authors of publication: Jenny Y. Yang; Stuart E. Smith; Tianbiao Liu; William G. Dougherty; Wesley A. Hoffert; W. Scott Kassel; M. Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9700 - 9712
• a: 15.1553 ± 0.0009 Å
• b: 19.2316 ± 0.0011 Å
• c: 17.9082 ± 0.0011 Å
• α: 90°
• β: 93.999 ± 0.002°
• γ: 90°
• Cell volume: 5206.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No