Information card for entry 2014381

Structure parameters

• Chemical name: Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile solvate
• Formula: C48 H42 Cl2 Cu N14 O8
• Calculated formula: C48 H42 Cl2 Cu N14 O8
• SMILES: C12n3ccc(c4ccccc4)[n]3[Cu]34([n]5c(ccn15)c1ccccc1)([n]1c(ccn1C(n1ccc(c5ccccc5)[n]31)n1ccc[n]41)c1ccccc1)[n]1n2ccc1.C(#N)C.Cl(=O)(=O)(=O)[O-].C(#N)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile disolvate
• Authors of publication: Goodman, M. Scott; Goodman, Margaret A.; Kovalevsky, Andrey Y.; Nazarenko, Alexander Y.; Pope, Donald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m30 - m32
• a: 11.3652 ± 0.0002 Å
• b: 16.3372 ± 0.0003 Å
• c: 14.0065 ± 0.0003 Å
• α: 90°
• β: 109.949 ± 0.001°
• γ: 90°
• Cell volume: 2444.62 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes