Information card for entry 4115086

Structure parameters

• Formula: C41 H40 Cu N6 O9 S0.08
• Calculated formula: C17.25 H15.75 Cu1.5 N1.5 O15 S1.5
• Title of publication: Supramolecular Isomerism in Coordination Compounds: Nanoscale Molecular Hexagons and Chains
• Authors of publication: Heba Abourahma; Brian Moulton; Victor Kravtsov; Michael J. Zaworotko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9990 - 9991
• a: 35.023 ± 0.004 Å
• b: 35.023 ± 0.004 Å
• c: 9.9711 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10592 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No