Information card for entry 4505110

Structure parameters

• Common name: TTF(CH2OH)4, Re6S5Cl9, 0.5CH3CN
• Chemical name: [TTF(CH2OH)4][Re6S5Cl9](CH3CN)0.5
• Formula: C11 H13.5 Cl9 N0.5 O4 Re6 S9
• Calculated formula: C11 H12 Cl9 N0.5 O4 Re6 S9
• 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: 8.8407 ± 0.0008 Å
• b: 13.6353 ± 0.0013 Å
• c: 14.5467 ± 0.0015 Å
• α: 79.118 ± 0.012°
• β: 82.433 ± 0.012°
• γ: 88.411 ± 0.011°
• Cell volume: 1707 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No