Information card for entry 2230270

Structure parameters

• Chemical name: Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)- (formato-κ<i>O</i>)copper(II)‒ dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II) (2/1)
• Formula: C42 H66 Cl4 Cu3 N16 O4
• Calculated formula: C42 H66 Cl4 Cu3 N16 O4
• SMILES: c1(C)[n]([nH]c(c1)C)[Cu]([n]1c(cc([nH]1)C)C)([n]1[nH]c(cc1C)C)(OC=O)Cl.[Cu]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)(Cl)Cl.c1c(C)[n]([nH]c1C)[Cu]([n]1c(cc([nH]1)C)C)([n]1[nH]c(cc1C)C)(OC=O)Cl
• Title of publication: Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(formato-κ<i>O</i>)copper(II)‒dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II) (2/1)
• Authors of publication: Davydenko, Yuliya M.; Fritsky, Igor O.; Pavlenko, Vadim O.; Meyer, Franc; Dechert, Sebastian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m732 - m733
• a: 11.4457 ± 0.0003 Å
• b: 14.472 ± 0.0005 Å
• c: 17.0313 ± 0.0005 Å
• α: 90°
• β: 106.65 ± 0.002°
• γ: 90°
• Cell volume: 2702.82 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes