Information card for entry 4079002

Structure parameters

• Formula: C68 H96 N4 Ni O8 P4
• Calculated formula: C68 H96 N4 Ni O8 P4
• SMILES: C1N(C[P]2(CN(C[P]1(C1CCCCC1)[Ni]12[P]2(CN(C[P]1(CN(C2)Cc1ccc(cc1)C(=O)OC)C1CCCCC1)Cc1ccc(cc1)C(=O)OC)C1CCCCC1)Cc1ccc(cc1)C(=O)OC)C1CCCCC1)Cc1ccc(cc1)C(=O)OC
• Title of publication: Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base
• Authors of publication: Lense, Sheri; Ho, Ming-Hsun; Chen, Shentan; Jain, Avijita; Raugei, Simone; Linehan, John C.; Roberts, John A. S.; Appel, Aaron M.; Shaw, Wendy
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6719 - 6731
• a: 11.5233 ± 0.0006 Å
• b: 24.1947 ± 0.0012 Å
• c: 27.2777 ± 0.0014 Å
• α: 64.052 ± 0.003°
• β: 77.942 ± 0.003°
• γ: 87.822 ± 0.003°
• Cell volume: 6675.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No