Information card for entry 2243607

Structure parameters

• Chemical name: Benzo[1,2-<i>c</i>:3,4-<i>c</i>':5,6-<i>c</i>'']trithiophene–7,7,8,8-tetracyanoquinodimethane
• Formula: C24 H10 N4 S3
• Calculated formula: C24 H10 N4 S3
• SMILES: s1cc2c(c3c(c4c2csc4)csc3)c1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Crystal structures of two charge–transfer complexes of benzo[1,2-<i>c</i>:3,4-<i>c</i>':5,6-<i>c</i>'']trithiophene (<i>D</i>~3<i>h~</i>-BTT)
• Authors of publication: Qin, Qian; Mague, Joel T.; Gould, Haley E.; Vasquez, Samuel E.; Heyer, Anthony E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1573 - 1577
• a: 14.2567 ± 0.0003 Å
• b: 39.028 ± 0.0007 Å
• c: 15.2295 ± 0.0003 Å
• α: 90°
• β: 100.136 ± 0.001°
• γ: 90°
• Cell volume: 8341.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes