Information card for entry 4002843

Structure parameters

• Formula: C144 H157.5 N6 S9
• Calculated formula: C144 H157.5 N6 S9
• Title of publication: Unique Reversible Crystal-to-Crystal Phase Transition—Structural and Functional Properties of Fused Ladder Thienoarenes
• Authors of publication: Abe, Yuichiro; Savikhin, Victoria; Yin, Jun; Grimsdale, Andrew C.; Soci, Cesare; Toney, Michael F.; Lam, Yeng Ming
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 7686
• a: 23.7318 ± 0.001 Å
• b: 27.7793 ± 0.0013 Å
• c: 38.156 ± 0.0017 Å
• α: 90°
• β: 100.061 ± 0.002°
• γ: 90°
• Cell volume: 24767.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.4527
• Weighted residual factors for all reflections included in the refinement: 0.4741
• Goodness-of-fit parameter for all reflections included in the refinement: 2.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No