Information card for entry 4127527

Structure parameters

• Formula: C48 H46 Cl2 Co1.94 N8 Ni2.06 O22
• Calculated formula: C48 H46 Cl2 Co1.92 N8 Ni2.08 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: 22.7499 ± 0.0014 Å
• b: 12.1315 ± 0.0006 Å
• c: 21.164 ± 0.0012 Å
• α: 90°
• β: 115.903 ± 0.008°
• γ: 90°
• Cell volume: 5254.2 ± 0.6 ų
• Cell temperature: 183.05 ± 0.1 K
• Ambient diffraction temperature: 183.05 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No