Information card for entry 4511475

Structure parameters

• Formula: C32 H22 Cu I2 N6 S4
• Calculated formula: C32 H22 Cu I2 N6 S4
• SMILES: [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Ic1ccc(C[n+]2ccccc2)cc1.Ic1ccc(C[n+]2ccccc2)cc1
• 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: 11.175 ± 0.002 Å
• b: 12.045 ± 0.002 Å
• c: 15.013 ± 0.003 Å
• α: 86.38 ± 0.03°
• β: 70.02 ± 0.03°
• γ: 65.19 ± 0.03°
• Cell volume: 1716.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No