Information card for entry 4127530

Structure parameters

• Formula: C50 H61 Cl Co2.34 N8 Ni1.66 O22
• Calculated formula: C50 H57 Cl Co2.34 N8 Ni1.66 O22
• Title of publication: Mechanistically Driven Control over Cubane Oxo Cluster Catalysts.
• Authors of publication: Song, Fangyuan; Al-Ameed, Karrar; Schilling, Mauro; Fox, Thomas; Luber, Sandra; Patzke, Greta R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8846 - 8857
• a: 12.2353 ± 0.0007 Å
• b: 17.64 ± 0.001 Å
• c: 27.9435 ± 0.0014 Å
• α: 90°
• β: 99.12 ± 0.005°
• γ: 90°
• Cell volume: 5954.8 ± 0.6 ų
• Cell temperature: 183 ± 0.14 K
• Ambient diffraction temperature: 183 ± 0.14 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: 0.0747
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No