Information card for entry 7208625

Structure parameters

• Common name: (TTC1-TTF)2Mo6Br14
• Chemical name: Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro , salt with 1,3-Dithiole, 2-[4,5-bis(methylthio)-1,3-dithiol-2-ylidene]-4,5-bis(methylthio)- , compd. (1:2)
• Formula: C20 H24 Br14 Mo6 S16
• Calculated formula: C20 H24 Br14 Mo6 S16
• SMILES: C1(=C(SC(S1)=C1SC(=C(S1)SC)SC)SC)SC.Br[Mo]1234567[Br]8[Mo]9%10%11%12%134(Br)[Br]1[Mo]14%14%157%13(Br)[Br]7[Mo]%13%16%17%11%14(Br)([Br]%11[Mo]%145%157%16(Br)([Br]21)[Br]3[Mo]68%12%17%11%14(Br)[Br]9%13)[Br]%104.C1(=C(SC(=C2SC(=C(S2)SC)SC)S1)SC)SC
• 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: 9.846 ± 0.003 Å
• b: 12.408 ± 0.004 Å
• c: 12.72 ± 0.004 Å
• α: 65.76 ± 0.02°
• β: 83.01 ± 0.03°
• γ: 81.31 ± 0.03°
• Cell volume: 1397.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No