Information card for entry 2222499

Structure parameters

• Chemical name: 3,4-Dinitro-2,5-bis[4-(trifluoromethyl)phenyl]thiophene
• Formula: C18 H8 F6 N2 O4 S
• Calculated formula: C18 H8 F6 N2 O4 S
• SMILES: s1c(c(N(=O)=O)c(N(=O)=O)c1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Title of publication: 3,4-Dinitro-2,5-bis[4-(trifluoromethyl)phenyl]thiophene
• Authors of publication: Huang, Ping-Hsin; Shen, Jiun-Yi; Wen, Yuh-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1469
• a: 8.1572 ± 0.0003 Å
• b: 17.6371 ± 0.0006 Å
• c: 24.415 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512.6 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes