Information card for entry 4123020

Structure parameters

• Formula: C30 H35 Co4 F6 N5 O12 P
• Calculated formula: C30 H35 Co4 F6 N5 O12 P
• SMILES: [Co]123456([Co]789%10([Co]%11%12%13([Co]1([O]2%11)([O]8%12)([O]=C(O4)C)([O]69)(OC(=[O]%13)C)[n]1ccccc1)([O]37)(OC(=[O]%10)C)[n]1ccccc1)(OC(=[O]5)C)[n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Water Oxidation Catalysis by Co(II) Impurities in Co(III)4O4 Cubanes.
• Authors of publication: Ullman, Andrew M.; Liu, Yi; Huynh, Michael; Bediako, D. Kwabena; Wang, Hongsen; Anderson, Bryce L.; Powers, David C.; Breen, John J.; Abruña, Héctor D; Nocera, Daniel G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141204115603004
• a: 19.2399 ± 0.0015 Å
• b: 16.7691 ± 0.0013 Å
• c: 24.62 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7943.3 ± 1.1 ų
• Cell temperature: 15 K
• Ambient diffraction temperature: 15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No