Information card for entry 4321846

Structure parameters

• Formula: C38 H52 Cu2 N16 O14
• Calculated formula: C38 H52 Cu2 N16 O14
• SMILES: C1c2cc(C)n3[n]2[Cu]2(ON(=O)=O)(ON(=O)=O)[N]1(Cc1cc(C)n(CCn4c(cc5C[N]6(Cc7cc(C)n(CC3)n7)Cc3cccc[n]3[Cu]6([n]45)(ON(=O)=O)ON(=O)=O)C)n1)Cc1cccc[n]21.CO.CO
• Title of publication: Formation of Dinuclear Copper(II) Complexes from a Macrocycle with Built-in Pyrazole Groups
• Authors of publication: Richard H. Bode; Johan E. Bol; Willem L. Driessen; Frans B. Hulsbergen; Jan Reedijk; Anthony L. Spek
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1239 - 1243
• a: 9.5662 ± 0.0005 Å
• b: 20.5522 ± 0.0016 Å
• c: 13.9733 ± 0.0013 Å
• α: 90°
• β: 121.29 ± 0.006°
• γ: 90°
• Cell volume: 2347.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No