Information card for entry 7051928

Structure parameters

• Common name: (EDT-TTFI2)4(Mo3S7Cl6)(CH3CN)
• Formula: C34 H19 Cl6 I8 Mo3 N S31
• Calculated formula: C34 H19 Cl6 I8 Mo3 N S31
• Title of publication: Halogen bonding interactions with the [Mo3S7Cl6]2− cluster anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]·CH3CN
• Authors of publication: Alberola, Antonio; Fourmigué, Marc; Gómez-García, Carlos J.; Llusar, Rosa; Triguero, Sonia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 1103
• a: 13.6879 ± 0.0004 Å
• b: 14.8842 ± 0.0003 Å
• c: 20.1813 ± 0.0005 Å
• α: 76.265 ± 0.001°
• β: 74.578 ± 0.002°
• γ: 78.055 ± 0.001°
• Cell volume: 3804.53 ± 0.17 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: 0.1671
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No