Information card for entry 1504014

Structure parameters

• Formula: C28 H25 N S2
• Calculated formula: C28 H25 N S2
• SMILES: s1c2ccccc2c2n(c3c(sc4c3cccc4)c12)c1ccc(cc1)CCCCCC
• 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: 10.4421 ± 0.0006 Å
• b: 11.0184 ± 0.0006 Å
• c: 11.3293 ± 0.0006 Å
• α: 81.712 ± 0.001°
• β: 68.121 ± 0.001°
• γ: 66.569 ± 0.001°
• Cell volume: 1109.85 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No