Information card for entry 7234497

Structure parameters

• Common name: (TTF)3[(Mo6B14)Br]
• Formula: C18 H12 Br15 Mo6 S12
• Calculated formula: C18 H12 Br15 Mo6 S12
• Title of publication: Spin frustration in antiperovskite systems: (TTF.+ or TSF.+)3[(Mo6X14)2-Y-]
• Authors of publication: Takaaki Hiramatsu; Yukihiro Yoshida; Gunzi Saito; Akihiro Otsuka; Hideki Yamochi; Yasuhiro Shimizu; Yuma Hattori; Yuto Nakamura; Hideo Kishida; Hiroshi Ito; Kaplan Kirakci; Stephane Cordier; Christiane Perrin
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 11046 - 11054
• a: 10.8797 ± 0.0005 Å
• b: 10.8797 ± 0.0005 Å
• c: 10.8797 ± 0.0005 Å
• α: 101.159 ± 0.001°
• β: 101.159 ± 0.001°
• γ: 101.159 ± 0.001°
• Cell volume: 1203.35 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No