Information card for entry 1570005

Structure parameters

• Formula: C48 H38 N2 O6 S2 Zn
• Calculated formula: C48 H38 N2 O6 S2 Zn
• 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: 15.4656 ± 0.0004 Å
• b: 15.4656 ± 0.0004 Å
• c: 45.0635 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9334.5 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 181
• Hermann-Mauguin space group symbol: P 64 2 2
• Hall space group symbol: P 64 2 (0 0 2)
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No