Information card for entry 4511476

Structure parameters

• Formula: C32 H22 Cu F2 N6 S4
• Calculated formula: C32 H22 Cu F2 N6 S4
• SMILES: C(#N)C1=C(C#N)S[Cu]2(S1)SC(=C(C#N)S2)C#N.C(c1ccc(F)cc1)[n+]1ccccc1.c1cc[n+](cc1)Cc1ccc(cc1)F
• Title of publication: Diversities of Coordination Geometry at Cu2+Center in the Bis(maleonitriledithiolato)cuprate Complexes: Syntheses, Magnetic Properties, X-ray Crystal Structural Analyses, and DFT Calculations
• Authors of publication: Ren, X. M.; Ni, Z. P.; Noro, S.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Sui, Y. X.; Song, Y.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 2530
• a: 13.846 ± 0.007 Å
• b: 12.157 ± 0.005 Å
• c: 10.303 ± 0.003 Å
• α: 90°
• β: 106.9 ± 0.02°
• γ: 90°
• Cell volume: 1659.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No