Information card for entry 4309441

Structure parameters

• Formula: C12 H16 Cl Cu N4 O5
• Calculated formula: C12 H16 Cl Cu N4 O5
• SMILES: Cc1cc(C)n2Cn3c(C)cc(C)[n]3[Cu](C#[O])([n]12)OCl(=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: 7.767 ± 0.0003 Å
• b: 9.726 ± 0.0004 Å
• c: 12.194 ± 0.0005 Å
• α: 112.198 ± 0.001°
• β: 97.555 ± 0.001°
• γ: 103.242 ± 0.002°
• Cell volume: 805.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No