Information card for entry 7208623

Structure parameters

• Common name: (HMTTF)2Mo6I14(PhCN)4
• Chemical name: Molybdate(2-), dodeca-m-iododiiodohexa-, octahedro, salt with 4H-Cyclopenta-1,3-dithiole, 2-(5,6-dihydro-4H-cyclopenta-1,3-dithiol- 2-ylidene)-5,6-dihydro-, compd. with benzonitrile (1:2:4)
• Formula: C52 H44 I14 Mo6 N4 S8
• Calculated formula: C52 H44 I14 Mo6 N4 S8
• Title of publication: Synthesis and properties of charge-transfer solids with cluster units [Mo6X14]2− (X = Br, I)
• Authors of publication: Saito, Gunzi; Hosoda, Hidemasa; Yoshida, Yukihiro; Hagiwara, Jun; Nishimura, Kazukuni; Yamochi, Hideki; Otsuka, Akihiro; Hiramatsu, Takaaki; Shimazaki, Yuichi; Kirakci, Kaplan; Cordier, Stéphane; Perrin, Christiane
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 37
• Pages of publication: 19774
• a: 11.13 ± 0.003 Å
• b: 14.652 ± 0.008 Å
• c: 14.653 ± 0.003 Å
• α: 116.91 ± 0.03°
• β: 108.16 ± 0.02°
• γ: 95.13 ± 0.03°
• Cell volume: 1948.3 ± 1.5 ų
• 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: 0.0953
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2509
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No