Information card for entry 4112065

Structure parameters

• Formula: C46 H44 Cu2 N6 O4
• Calculated formula: C46 H44 Cu2 N6 O4
• SMILES: c1(c(C)cccc1C)N1C(c2ccc(cc2)N(=O)=O)=[N](c2c(C)cccc2C)[Cu]2[Cu]1[N](=C(N2c1c(C)cccc1C)c1ccc(cc1)N(=O)=O)c1c(C)cccc1C
• Title of publication: How Bulky Is a Bulky Ligand: Energetic Consequences of Steric Constraint in Ligand-Directed Cluster Assembly and Disassembly
• Authors of publication: Xuan Jiang; John C. Bollinger; Dongwhan Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15678 - 15679
• a: 8.2608 ± 0.0013 Å
• b: 18.579 ± 0.003 Å
• c: 13.608 ± 0.003 Å
• α: 90°
• β: 106.838 ± 0.011°
• γ: 90°
• Cell volume: 1999 ± 0.6 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No