Information card for entry 4134749

Structure parameters

• Formula: C36.87 H46.6 N0.26 Ni P2 S Si
• Calculated formula: C36.868 H46.604 N0.264 Ni P2 S Si
• Title of publication: H₂ Evolution from a Thiolate-Bound Ni(III) Hydride.
• Authors of publication: Gu, Nina X.; Oyala, Paul H.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 17
• Pages of publication: 7827 - 7835
• a: 12.5356 ± 0.0008 Å
• b: 17.6421 ± 0.0011 Å
• c: 15.1447 ± 0.0016 Å
• α: 90°
• β: 91.473 ± 0.005°
• γ: 90°
• Cell volume: 3348.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 7
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No