Information card for entry 4079003

Structure parameters

• Formula: C72 H102 B2 F8 N6 Ni O9 P4
• Calculated formula: C72 H102 B2 F8 N6 Ni O9 P4
• 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: 22.1067 ± 0.0014 Å
• b: 15.5747 ± 0.0011 Å
• c: 22.938 ± 0.0017 Å
• α: 90°
• β: 109.805 ± 0.003°
• γ: 90°
• Cell volume: 7430.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No