Information card for entry 7721022

Structure parameters

• Formula: C12 H55.33 K8.63 Mo16 N6 O67.95 S16
• Calculated formula: C12 H55.3332 K8.64 Mo16 N6 O67.9267 S16
• Title of publication: Azole-carboxylate-modulated assembly of [Mo2O2S2]2+ units: structural evolution from {Mo12} to {Mo16} rings for enhanced proton conductivity
• Authors of publication: Liu, Huachao; Tang, Rongqing; Ma, Yubin; Shao, Zhiyu; Xuan, Weimin
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 42.1527 ± 0.0007 Å
• b: 42.1527 ± 0.0007 Å
• c: 17.1567 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26400.7 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No