Information card for entry 4330639

Structure parameters

• Formula: C84 H72 Cl4 Cu2 F12 N6 P2
• Calculated formula: C84 H72 Cl4 Cu2 F12 N6 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].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(ccc4c3c3c(ccc(c5c(cc(cc5C)C)C)n23)cc4)c2c(cc(cc2C)C)C)cc1)c1c(cc(cc1C)C)C.c1(c(cccc1)Cl)Cl.[P](F)(F)(F)(F)(F)[F-].c1(c(cccc1)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: 10.8608 ± 0.001 Å
• b: 12.3281 ± 0.0012 Å
• c: 14.6567 ± 0.0015 Å
• α: 91.223 ± 0.004°
• β: 103.273 ± 0.003°
• γ: 95.777 ± 0.003°
• Cell volume: 1898.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No