Information card for entry 4325723

Structure parameters

• Formula: C30 H33 B Cu F4 N6 O6
• Calculated formula: C30 H33 B Cu F4 N6 O6
• SMILES: [B](F)(F)(F)[F-].[C@@]12([C@@H]3c4cccc[n]4[Cu]456(C#N)[n]7c([C@H]([C@](C[N]6(C1)Cc1cccc[n]51)(C2(O)OC)C(=O)OC)[N]34C)cccc7)C(=O)OC
• Title of publication: Cyano-bridged Homodinuclear Copper(II) Complexes
• Authors of publication: Mihail Atanasov; Peter Comba; Graeme R. Hanson; Sascha Hausberg; Stefan Helmle; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6890 - 6901
• a: 15.0345 ± 0.0016 Å
• b: 9.9685 ± 0.0011 Å
• c: 20.304 ± 0.002 Å
• α: 90°
• β: 98.743 ± 0.002°
• γ: 90°
• Cell volume: 3007.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No