Information card for entry 4309442

Structure parameters

• Formula: C30 H42 Cl2 Cu2 N12 O8
• Calculated formula: C30 H42 Cl2 Cu2 N12 O8
• SMILES: Cc1cc(n2[n]1[Cu]([n]1cc[n](cc1)[Cu]1([n]3c(C)cc(C)n3Cn3c(C)cc([n]13)C)[N]#CC)([n]1n(C2)c(C)cc1C)[N]#CC)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Mononuclear and Dinuclear Copper(I) Complexes of Bis(3,5-dimethylpyrazol-1-yl)methane: Synthesis, Structure, and Reactivity
• Authors of publication: Chang-Chuan Chou; Chan-Cheng Su; Andrew Yeh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6122 - 6128
• a: 7.602 ± 0.0001 Å
• b: 11.362 ± 0.0002 Å
• c: 12.149 ± 0.0003 Å
• α: 83.993 ± 0.001°
• β: 75.573 ± 0.001°
• γ: 73.326 ± 0.001°
• Cell volume: 972.91 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No