Information card for entry 4023487

Structure parameters

• Formula: C22 H22 N2 S
• Calculated formula: C22 H22 N2 S
• SMILES: s1c2c(n(c3ccccc23)CCC)c2n(c3c(cccc3)c12)CCC
• Title of publication: Synthesis, Structures, and Properties of Disubstituted Heteroacenes on One Side Containing Both Pyrrole and Thiophene Rings
• Authors of publication: Ting Qi; Wenfeng Qiu; Yunqi Liu; Hengjun Zhang; Xike Gao; Ying Liu; Kun Lu; Chunyan Du; Gui Yu; Daoben Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4638 - 4643
• a: 32.651 ± 0.007 Å
• b: 10.46 ± 0.002 Å
• c: 15.613 ± 0.003 Å
• α: 90°
• β: 96.34 ± 0.03°
• γ: 90°
• Cell volume: 5299.6 ± 1.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No