Information card for entry 4309443

Structure parameters

• Formula: C28 H36 Cl2 Cu2 N10 O10
• Calculated formula: C28 H36 Cl2 Cu2 N10 O10
• SMILES: c1([n]2n(Cn3c(cc([n]3[Cu]2([n]2cc[n](cc2)[Cu]2([n]3c(C)cc(C)n3Cn3c(C)cc([n]23)C)C#[O])C#[O])C)C)c(c1)C)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: 7.746 ± 0.0007 Å
• b: 10.584 ± 0.0009 Å
• c: 11.003 ± 0.0012 Å
• α: 83.844 ± 0.003°
• β: 83.128 ± 0.004°
• γ: 84.848 ± 0.004°
• Cell volume: 887.71 ± 0.15 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: 0.1318
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No