Information card for entry 4312869

Structure parameters

• Formula: C58 H56 N8 Ni P4
• Calculated formula: C58 H56 N8 Ni P4
• SMILES: [Ni]12([P](c3ncccc3)(c3ncccc3)CC[P]1(c1ncccc1)c1ncccc1)[P](c1ncccc1)(c1ncccc1)CC[P]2(c1ncccc1)c1ncccc1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: [Ni(Et~2~PCH~2~NMeCH~2~PEt~2~)~2~]^2+^ as a Functional Model for Hydrogenases
• Authors of publication: Calvin J. Curtis; Alex Miedaner; Rebecca Ciancanelli; William W. Ellis; Bruce C. Noll; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 216 - 227
• a: 12.134 ± 0.003 Å
• b: 13.922 ± 0.002 Å
• c: 15.953 ± 0.003 Å
• α: 95.985 ± 0.015°
• β: 102.363 ± 0.013°
• γ: 99.77 ± 0.02°
• Cell volume: 2566.4 ± 0.9 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No