Information card for entry 1570006

Structure parameters

• Formula: C76 H56 N4 O4 S4 Zn2
• Calculated formula: C76 H56 N4 O4 S4 Zn2
• SMILES: [Zn]1([n]2ccc(c3sc(c(/C(=C(c4ccccc4)\c4cc(sc4C)c4ccncc4)c4ccccc4)c3)C)cc2)OC(=O)c2ccc(cc2)C(=O)O[Zn]([n]2ccc(c3sc(c(/C(=C(c4ccccc4)\c4cc(sc4C)c4ccncc4)c4ccccc4)c3)C)cc2)[n]2ccc(cc2)c2sc(C)c(c2)C(\c2ccccc2)=C(\c2ccccc2)c2cc(sc2C)c2cc[n](cc2)[Zn]OC(=O)c2ccc(cc2)C(=O)O[Zn][n]2ccc(cc2)c2sc(C)c(c2)C(\c2ccccc2)=C(\c2ccccc2)c2cc(sc2C)c2cc[n]1cc2
• 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: 20.2935 ± 0.0007 Å
• b: 16.6798 ± 0.0006 Å
• c: 25.1409 ± 0.0012 Å
• α: 90°
• β: 109.835 ± 0.001°
• γ: 90°
• Cell volume: 8005.1 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No