Information card for entry 7234594

Structure parameters

• Common name: DTID-Hep2, Form 1
• Chemical name: 2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate
• Formula: C60 H40 N O S
• Calculated formula: C68 H64 O12 S4
• 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: 17.656 ± 0.006 Å
• b: 5.5064 ± 0.0019 Å
• c: 15.448 ± 0.006 Å
• α: 90°
• β: 90.25 ± 0.02°
• γ: 90°
• Cell volume: 1501.9 ± 0.9 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1628
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.743
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No