Information card for entry 1504012

Structure parameters

• Formula: C20 H17 N S2
• Calculated formula: C20 H17 N S2
• SMILES: s1c2ccccc2c2n(c3sc4ccccc4c3c12)CCCC
• Title of publication: Synthesis and properties of symmetric and unsymmetric dibenzothienopyrroles.
• Authors of publication: Balaji, Ganapathy; Valiyaveettil, Suresh
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3358 - 3361
• a: 9.6873 ± 0.0006 Å
• b: 17.8299 ± 0.0011 Å
• c: 18.963 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3275.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No