Information card for entry 7708841

Structure parameters

• Formula: C80 H78 O50 S19 Yb6
• Calculated formula: C72 H36 O42 S15 Yb6
• Title of publication: Benzotrithiophene-based MOFs: interchromophoric interactions affected Ln(iii) crystallization selectivity and optoelectronic properties
• Authors of publication: Xie, Feng-Yang; Yang, Qi; Wang, Jia-Si; Yu, Hong-Yi; Li, Yue; Ruan, Wen-Juan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 14.9644 ± 0.0003 Å
• b: 28.2692 ± 0.0005 Å
• c: 17.0535 ± 0.0004 Å
• α: 90°
• β: 115.487 ± 0.003°
• γ: 90°
• Cell volume: 6512.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No