Information card for entry 7234596

Structure parameters

• Common name: iso-DTID-Hep2
• Chemical name: 3,5-dioxo-2,6-di(thiophen-2-yl)-3,5-dihydro-s-indacene-1,7-diyl diheptanoate
• Formula: C34 H34 O6 S2
• Calculated formula: C34 H33 O6 S2
• Title of publication: Thermally induced reversible solid-state transformation of novel s-indacene 1,3,5,7-tetraone derivatives
• Authors of publication: Xiaoqin Shen; Yonghao Zheng; Fred Wudl
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 2427 - 2431
• a: 20.427 ± 0.018 Å
• b: 28.01 ± 0.03 Å
• c: 5.26 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No