Information card for entry 4304287

Structure parameters

• Formula: C21 H32 Cu3 K N3 O12
• Calculated formula: C21 H32 Cu3 K N3 O12
• SMILES: [Cu]1234[N](=C(C=C([O]2[Cu]256[N](=C(C=C([O]2[Cu]27([O]1C(=CC(=[N]2CC(=O)O7)C)C)[OH]35)C)C)CC(=O)O6)C)C)CC(=O)O4.[K+].O.O
• Title of publication: Antiferromagnetic Behavior Based on Quasi-Orthogonal MOs: Synthesis and Characterization of a Cu3 Oxidase Model
• Authors of publication: Boris Le Guennic; Sarah Petit; Guillaume Chastanet; Guillaume Pilet; Nadia Ben Amor; Vincent Robert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 572 - 577
• a: 20.54 ± 0.003 Å
• b: 20.54 ± 0.003 Å
• c: 15.866 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6694 ± 3 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No