Information card for entry 4505114

Structure parameters

• Common name: (TTF(CH2OH)4)4, Re6S8Cl6
• Chemical name: [TTF(CH2OH)4]4[Re6S8Cl6]
• Formula: C40 H48 Cl6 O16 Re6 S24
• Calculated formula: C40 H48 Cl6 O16 Re6 S24
• SMILES: [S]12[Re]345678([S]9[Re]%10%11%12%13%143(Cl)[S]3[Re]%15%16%17%18%19%12([Re]%12%20%2114(Cl)([S]%15[Re]7%133%18%20([S]5%12)([S]6%10)Cl)[S]%16[Re]289%14%19%21([S]%11%17)Cl)Cl)Cl.C(C1=C(CO)SC(=C2SC(=C(CO)S2)CO)S1)O.C(C1=C(CO)SC(=C2SC(=C(CO)S2)CO)S1)O.C(C1=C(CO)SC(=C2SC(=C(CO)S2)CO)S1)O.C(C1=C(CO)SC(=C2SC(=C(CO)S2)CO)S1)O
• Title of publication: Hydrogen Bonds in Radical Cation Salts of TTF(CH2OH)4: First Complete Series with the Octahedral Rhenium Cluster Anions [Re6S8-nCl6+n]n-4(n= 0, 1, 2, 3)
• Authors of publication: Perruchas, Sandrine; Boubekeur, Kamal; Batail, Patrick
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1585
• a: 16.393 ± 0.002 Å
• b: 16.393 ± 0.002 Å
• c: 26.063 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7003.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No