Information card for entry 1503958

Structure parameters

• Formula: C74 H102 Cl6 O4 S8
• Calculated formula: C74 H102 Cl6 O4 S8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S1C(SC(=C1SC)SC)=C1C#Cc2cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc2C#CC(C#Cc2cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc2C#C1)=C1SC(=C(S1)SC)SC
• Title of publication: Planar acetylene-expanded TTFAQ analogues.
• Authors of publication: Chen, Guang; Dawe, Louise; Wang, Li; Zhao, Yuming
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2736 - 2739
• a: 13.756 ± 0.003 Å
• b: 16.679 ± 0.004 Å
• c: 19.491 ± 0.004 Å
• α: 97.186 ± 0.003°
• β: 107.111 ± 0.003°
• γ: 107.699 ± 0.003°
• Cell volume: 3957.1 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No