Information card for entry 1503347

Structure parameters

• Formula: C22.75 H18 Cl0.5 N2 S2
• Calculated formula: C22.75 H18 Cl0.5 N2 S2
• SMILES: s1ccc2N(c3c(c12)sc1c3N(c2c1cccc2)C)c1ccccc1.CCCCCC.C(Cl)Cl
• Title of publication: Synthesis and characterization of unsymmetric indolodithienopyrrole and extended diindolodithienopyrrole.
• Authors of publication: Balaji, Ganapathy; Phua, Dazril Izrar; Shim, Wong Low; Valiyaveettil, Suresh
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 232 - 235
• a: 29.2045 ± 0.0015 Å
• b: 13.3826 ± 0.0007 Å
• c: 11.4733 ± 0.0006 Å
• α: 90°
• β: 99.7 ± 0.001°
• γ: 90°
• Cell volume: 4420 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No