Information card for entry 7208622

Structure parameters

• Common name: (TTN)Mo6Br14(PhCN)3
• Chemical name: Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro, salt with Naphthaceno[5,6-cd:11,12-c'd']bis[1,2]dithiole, compd. with benzonitrile (1:1:3)
• Formula: C39 H23 Br14 Mo6 N3 S4
• Calculated formula: C39 H23 Br14 Mo6 N3 S4
• 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: 12.764 ± 0.001 Å
• b: 13.065 ± 0.0009 Å
• c: 17.742 ± 0.002 Å
• α: 75.376 ± 0.005°
• β: 82.739 ± 0.005°
• γ: 86.361 ± 0.005°
• Cell volume: 2838.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No