Information card for entry 1504013

Structure parameters

• Formula: C28 H25 N S2
• Calculated formula: C28 H25 N S2
• SMILES: s1c2c3c4ccccc4sc3n(c2c2ccccc12)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: 8.3728 ± 0.0005 Å
• b: 11.6125 ± 0.0007 Å
• c: 12.365 ± 0.0007 Å
• α: 102.462 ± 0.001°
• β: 100.036 ± 0.001°
• γ: 102.883 ± 0.001°
• Cell volume: 1112.69 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No