Information card for entry 7208627

Structure parameters

• Formula: C94 H70 Br14 Cl2 Cu2 Mo6 N10
• Calculated formula: C94 H70 Br14 Cl2 Cu2 Mo6 N10
• SMILES: c1c2[n]([Cu]34([n]5c(C[N]3(C2)Cc2c3cccc6c7cccc8cccc(c(cc2)c36)c78)cccc5)[Cl][Cu]23([n]5ccccc5C[N]3(Cc3cccc[n]23)Cc2c3cccc5c6cccc7cccc(c(cc2)c35)c67)[Cl]4)ccc1.N#Cc1ccccc1.N#Cc1ccccc1.Br[Mo]1234567[Br]8[Mo]9%10%11%12%134([Br]2[Mo]24%14%153%10([Br]1[Mo]13%10%167%15([Br]4[Mo]47%12%14%10([Br]92)(Br)[Br]%11[Mo]68%13%167([Br]14)(Br)[Br]53)Br)Br)Br.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: 13.088 ± 0.004 Å
• b: 13.41 ± 0.004 Å
• c: 15.62 ± 0.004 Å
• α: 94.76 ± 0.03°
• β: 116.67 ± 0.03°
• γ: 87.57 ± 0.03°
• Cell volume: 2441.3 ± 1.4 ų
• Cell temperature: 133.2 K
• Ambient diffraction temperature: 133.2 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 significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No