Information card for entry 1569999

Structure parameters

• Formula: C74 H66 Br2 Cu N6 O2 S4
• Calculated formula: C74 H66 Br2 Cu N6 O2 S4
• Title of publication: Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.
• Authors of publication: Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 6
• a: 9.5108 ± 0.0003 Å
• b: 11.4444 ± 0.0003 Å
• c: 16.0164 ± 0.0004 Å
• α: 105.012 ± 0.001°
• β: 98.452 ± 0.001°
• γ: 99.178 ± 0.001°
• Cell volume: 1629.52 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 all reflections: 0.058
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No