Information card for entry 4123223

Structure parameters

• Formula: C87 H81 Fe2 Ni2 O P4 S4
• Calculated formula: C87 H81 Fe2 Ni2 O P4 S4
• Title of publication: A nickel phosphine complex as a fast and efficient hydrogen production catalyst.
• Authors of publication: Gan, Lu; Groy, Thomas L.; Tarakeshwar, Pilarisetty; Mazinani, Shobeir K. S.; Shearer, Jason; Mujica, Vladimiro; Jones, Anne K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1109 - 1115
• a: 21.617 ± 0.004 Å
• b: 20.506 ± 0.004 Å
• c: 17.509 ± 0.003 Å
• α: 90°
• β: 106.928 ± 0.003°
• γ: 90°
• Cell volume: 7425 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No