Information card for entry 7708842

Structure parameters

• Formula: C80 H78 Er6 O50 S19
• Calculated formula: C72 H35 Er6 O42 S15
• 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: 15.0482 ± 0.0004 Å
• b: 28.3988 ± 0.0005 Å
• c: 17.05 ± 0.0005 Å
• α: 90°
• β: 115.635 ± 0.003°
• γ: 90°
• Cell volume: 6569.1 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No