Information card for entry 4309440

Structure parameters

• Formula: C13 H19 Cl Cu N5 O4
• Calculated formula: C13 H19 Cl Cu N5 O4
• SMILES: [Cu]1([n]2n(c(cc2C)C)Cn2[n]1c(cc2C)C)[N]#CC.Cl(=O)(=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: 8.677 ± 0.0002 Å
• b: 13.093 ± 0.0002 Å
• c: 14.666 ± 0.0004 Å
• α: 90°
• β: 95.115 ± 0.001°
• γ: 90°
• Cell volume: 1659.54 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No