Information card for entry 4347002

Structure parameters

• Common name: [Cu4OCl6(THF)(urea)3]*3THF*1urea
• Formula: C20 H48 Cl6 Cu4 N8 O9
• Calculated formula: C20 H48 Cl6 Cu4 N8 O9
• SMILES: [Cu]123([O]45[Cu]6([O]=C(N)N)([Cl]1)[Cl][Cu]4([Cl][Cu]5([Cl]3)([Cl]6)[O]=C(N)N)([O]1CCCC1)[Cl]2)[O]=C(N)N.C(=O)(N)N.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Copper Chloride Catalysis: Do μ4-Oxido Copper Clusters Play a Significant Role?
• Authors of publication: Becker, Sabine; Dürr, Maximilian; Miska, Andreas; Becker, Jonathan; Gawlig, Christopher; Behrens, Ulrich; Ivanović-Burmazović, Ivana; Schindler, Siegfried
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 3759 - 3766
• a: 9.924 ± 0.002 Å
• b: 13.194 ± 0.003 Å
• c: 15.652 ± 0.003 Å
• α: 84.35 ± 0.03°
• β: 74.98 ± 0.03°
• γ: 74.68 ± 0.03°
• Cell volume: 1908.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No