Information card for entry 4350549

Structure parameters

• Formula: C41 H78 Cl5 Cu3 N11 O6
• Calculated formula: C41 H78 Cl5 Cu3 N11 O6
• SMILES: [Cu]123(Cl)[Cl]4[Cu]5(Cl)([Cl]1[Cu]4(Cl)([n]1n5cc(N(=O)=O)c1)[n]1n3cc(N(=O)=O)c1)[n]1n2cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Trinuclear, antiferromagnetically coupled Cu(II) complex with an EPR spectrum of mononuclear Cu(II): effect of alcoholic solvents.
• Authors of publication: Mezei, Gellert; Raptis, Raphael G.; Telser, Joshua
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 8841 - 8843
• a: 13.1209 ± 0.0012 Å
• b: 15.1829 ± 0.0014 Å
• c: 15.6249 ± 0.0015 Å
• α: 108.778 ± 0.002°
• β: 102.082 ± 0.002°
• γ: 95.916 ± 0.002°
• Cell volume: 2832.5 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No