Information card for entry 4121321

Structure parameters

• Formula: C32 H46 Co4 N4 O17
• Calculated formula: C32 H44 Co4 N4 O17
• SMILES: [Co]1234([n]5ccccc5C[O]52[Co]26([n]7ccccc7C[O]16[Co]167([n]8ccccc8C[O]21[Co]15([n]2ccccc2C[O]361)([O]=C(O7)C)OC(=O)C)OC(=O)C)([O]=C(O4)C)[OH2])[OH2].O.O.O
• Title of publication: Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture
• Authors of publication: Fabio Evangelisti; Robin Güttinger; René Moré; Sandra Luber; Greta R. Patzke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18734 - 18737
• a: 16.7125 ± 0.0002 Å
• b: 13.9033 ± 0.0002 Å
• c: 18.0625 ± 0.0002 Å
• α: 90°
• β: 94.303 ± 0.001°
• γ: 90°
• Cell volume: 4185.15 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No