Information card for entry 1569991

Structure parameters

• Formula: C185 H145 N8 O28 S8
• Calculated formula: C185 H145 N8 O28 S8
• 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: 10.602 ± 0.002 Å
• b: 16.714 ± 0.004 Å
• c: 24.181 ± 0.005 Å
• α: 71.454 ± 0.006°
• β: 88.132 ± 0.006°
• γ: 78.607 ± 0.006°
• Cell volume: 3980.2 ± 1.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No