Information card for entry 7208624

Structure parameters

• Common name: (BO)2Mo6Br14(PhCN)3
• Chemical name: Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro , salt with 2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro- 1,3-dithiolo[4,5-b][1,4]dioxin, compd. with benzonitrile (1:2:4)
• Formula: C48 H36 Br14 Mo6 N4 O8 S8
• Calculated formula: C48 H36 Br14 Mo6 N4 O8 S8
• SMILES: C1COC2=C(O1)SC(S2)=C1SC2=C(OCCO2)S1.N#Cc1ccccc1.N#Cc1ccccc1.Br[Mo]1234567[Br]8[Mo]9%10%11%12%133(Br)[Br]1[Mo]13%14%157%13(Br)[Br]7[Mo]%13%16%17%11%14(Br)([Br]%11[Mo]%145%157%16([Br]2[Mo]68%12%17%11%14(Br)[Br]9%13)(Br)[Br]41)[Br]%103.C1COC2=C(O1)SC(S2)=C1SC2=C(OCCO2)S1.N#Cc1ccccc1.N#Cc1ccccc1
• 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: 10.414 ± 0.004 Å
• b: 21.711 ± 0.007 Å
• c: 15.958 ± 0.005 Å
• α: 90°
• β: 93.65 ± 0.03°
• γ: 90°
• Cell volume: 3601 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No