Information card for entry 4103813

Structure parameters

• Formula: C20 H50 Cu3 I3 N8 O2
• Calculated formula: C20 H50 Cu3 I3 N8 O2
• SMILES: C(=[N]1CCC[N](C)([Cu]21[OH][Cu]1([N](=C(N(C)C)N(C)C)CCC[N]1(C)C)[OH]2)C)(N(C)C)N(C)C.I[Cu]([I-])[I-]
• Title of publication: Phenolate Hydroxylation in a Bis(μ-oxo)dicopper(III) Complex: Lessons from the Guanidine/Amine Series
• Authors of publication: Sonja Herres-Pawlis; Pratik Verma; Roxana Haase; Peng Kang; Christopher T. Lyons; Erik C. Wasinger; Ulrich Flörke; Gerald Henkel; T. Daniel P. Stack
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1154 - 1169
• a: 19.4392 ± 0.0012 Å
• b: 11.2206 ± 0.0007 Å
• c: 15.288 ± 0.0009 Å
• α: 90°
• β: 93.181 ± 0.001°
• γ: 90°
• Cell volume: 3329.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No