Information card for entry 7234595

Structure parameters

• Common name: DTID-Hep2 Form 2
• Chemical name: 2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate
• Formula: C34 H34 O6 S2
• Calculated formula: C33.544 H10 O6 S1.544
• 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: 31.156 ± 0.005 Å
• b: 6.3506 ± 0.0009 Å
• c: 18.772 ± 0.003 Å
• α: 90°
• β: 124.84 ± 0.011°
• γ: 90°
• Cell volume: 3048.4 ± 0.9 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: 0.1476
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No