Information card for entry 4330640

Structure parameters

• Formula: C76 H68 Cl4 Cu2 F6 N6 O6 S2
• Calculated formula: C76 H68 Cl4 Cu2 F6 N6 O6 S2
• SMILES: c1(ccc2c3[n]1[Cu]([n]1c(ccc(c31)cc2)c1c(cc(cc1C)C)C)([n]1ccc(cc1)C#Cc1cc[n]([Cu]2([n]3c(ccc4c3c3[n]2c(ccc3cc4)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)OS(=O)(=O)C(F)(F)F)cc1)OS(=O)(=O)C(F)(F)F)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Implications of Stoichiometry-Controlled Structural Changeover Between Heteroleptic Trigonal [Cu(phenAr2)(py)]+ and Tetragonal [Cu(phenAr2)(py)2]+ Motifs for Solution and Solid-State Supramolecular Self-Assembly
• Authors of publication: Subhadip Neogi; Gregor Schnakenburg; Yvonne Lorenz; Marianne Engeser; Michael Schmittel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10832 - 10841
• a: 11.2036 ± 0.0015 Å
• b: 12.4267 ± 0.0016 Å
• c: 13.7106 ± 0.0016 Å
• α: 94.47 ± 0.004°
• β: 102.371 ± 0.004°
• γ: 101.737 ± 0.004°
• Cell volume: 1810.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No