Information card for entry 4032982

Structure parameters

• Formula: C32 H20 F5 N S2
• Calculated formula: C32 H20 F5 N S2
• SMILES: S(F)(F)(F)(F)(F)c1ccc(cc1)C#Cc1sc(cc1)C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Pulling with the Pentafluorosulfanyl Acceptor in Push-Pull Dyes.
• Authors of publication: Gautam, Prabhat; Yu, Craig P.; Zhang, Guoxian; Hillier, Victoria E.; Chan, Julian M. W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11008 - 11020
• a: 9.7623 ± 0.0016 Å
• b: 12.653 ± 0.002 Å
• c: 13.845 ± 0.002 Å
• α: 69.164 ± 0.002°
• β: 78.669 ± 0.002°
• γ: 84.175 ± 0.002°
• Cell volume: 1566.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No