Information card for entry 7204889

Structure parameters

• Common name: (TPA)4[Cu8(i-mnt)6],2MeCN
• Chemical name: tetrakis-tetrapropylamonium-hexa-iso-maleonitrile- octa-cuprate(I)bis-acetonitrile solvate
• Formula: C76 H118 Cu8 N18 S12
• Calculated formula: C76 H118 Cu8 N18 S12
• SMILES: C1(=C(C#N)C#N)[S]2[Cu]3456[S]7C(=C(C#N)C#N)[S]8[Cu]9%10%114[S]3C(=C(C#N)C#N)[S]3[Cu]4%12%13%10[S]%10C(=C(C#N)C#N)[S]%14[Cu]%15%16%17([S]%18C(=C(C#N)C#N)[S]%19[Cu]57%17([S]1%15)[Cu]18%11%19[S](C(=C(C#N)C#N)[S]94)[Cu]%12%10%16%181)[Cu]263%13%14.C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.CC#N.C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.CC#N
• Title of publication: Radical cation salts of TTF derivatives incorporating the maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4?
• Authors of publication: Perruchas, Sandrine; Boubekeur, Kamal; Auban-Senzier, Pascale
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2004
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 3509
• a: 15.1447 ± 0.0008 Å
• b: 21.8075 ± 0.0012 Å
• c: 15.6767 ± 0.0008 Å
• α: 90°
• β: 107.16 ± 0.006°
• γ: 90°
• Cell volume: 4947 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No