Information card for entry 7111527

Structure parameters

• Formula: C22 H21 N S2
• Calculated formula: C22 H21 N S2
• SMILES: s1c2ccccc2c2n(c3c(sc4c3cccc4)c12)CCCCCC
• Title of publication: Synthesis and properties of the anti and syn isomers of dibenzothieno[b,d]pyrrole
• Authors of publication: Qi, Ting; Guo, Yunlong; Liu, Yunqi; Xi, Hongxia; Zhang, Hengjun; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Giu; Zhu, Daoben
• Journal of publication: Chemical Communications
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6227 - 6229
• a: 11.582 ± 0.002 Å
• b: 8.1596 ± 0.0016 Å
• c: 19.77 ± 0.004 Å
• α: 90°
• β: 106.89 ± 0.03°
• γ: 90°
• Cell volume: 1787.8 ± 0.7 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: 0.0567
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No