Information card for entry 4029751

Structure parameters

• Formula: C10.5 H3 Br2 Cl O2 S2
• Calculated formula: C10.5 H3 Br2 Cl O2 S2
• SMILES: c1(cc2c(c3c(C(=O)C2=O)cc(Br)s3)s1)Br.C(Cl)Cl
• Title of publication: Syntheses and properties of thienyl-substituted dithienophenazines.
• Authors of publication: Meyer, Annemarie; Sigmund, Eva; Luppertz, Friedhelm; Schnakenburg, Gregor; Gadaczek, Immanuel; Bredow, Thomas; Jester, Stefan-S; Höger, Sigurd
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 1180 - 1187
• a: 7.5928 ± 0.0008 Å
• b: 20.9792 ± 0.0011 Å
• c: 15.9792 ± 0.0013 Å
• α: 90°
• β: 94.236 ± 0.008°
• γ: 90°
• Cell volume: 2538.4 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1545
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No