Information card for entry 4000703

Structure parameters

• Common name: 10051m
• Chemical name: 10051m
• Formula: C42 H46 S6
• Calculated formula: C42 H46 S6
• SMILES: CCCCc1c(sc(c1CCCC)c1cccs1)c1ccc(s1)C#Cc1ccc(s1)c1sc(c(c1CCCC)CCCC)c1cccs1
• Title of publication: Oligothiophene Tetracyanobutadienes: Alternative Donor−Acceptor Architectures for Molecular and Polymeric Materials†
• Authors of publication: Pappenfus, Ted M.; Schneiderman, Deborah K.; Casado, Juan; López Navarrete, Juan T.; Ruiz Delgado, M. Carmen; Zotti, Gianni; Vercelli, Barbara; Lovander, Matthew D.; Hinkle, Lindsay M.; Bohnsack, Jon N.; Mann, Kent R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 823
• a: 5.9336 ± 0.0017 Å
• b: 7.31 ± 0.002 Å
• c: 22.707 ± 0.006 Å
• α: 82.283 ± 0.003°
• β: 82.706 ± 0.004°
• γ: 78.117 ± 0.004°
• Cell volume: 950.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No