Information card for entry 4127542

Structure parameters

• Formula: C50 H67 N9 Ni4 O28
• Calculated formula: C50 H67 N9 Ni4 O28
• SMILES: [Ni]1234([O]56[Ni]789([O]%102[Ni]2%11%12([O]%131[Ni]5([O]72C(O)(c1[n]9cccc1)c1[n]%11cccc1)(OC(O3)C)(OC(=O)C)[n]1c(C%13(O)c2[n]%12cccc2)cccc1)[n]1c(C%10(O)c2[n]8cccc2)cccc1)[n]1c(C6(O)c2[n]4cccc2)cccc1)OC(=O)C.O.O.O.O.O.O.O.O.O.O.O=N(=O)[O-].O
• 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: 11.9474 ± 0.0003 Å
• b: 23.7932 ± 0.0007 Å
• c: 21.4982 ± 0.0006 Å
• α: 90°
• β: 99.884 ± 0.003°
• γ: 90°
• Cell volume: 6020.5 ± 0.3 ų
• Cell temperature: 183 ± 0.1 K
• Ambient diffraction temperature: 183 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No