Information card for entry 1519505

Structure parameters

• Formula: C17 H10 Br2 O2 S5
• Calculated formula: C17 H10 Br2 O2 S5
• SMILES: C(=O)(c1ccccc1)SC1=C(SC(S1)=S(Br)Br)SC(=O)c1ccccc1
• Title of publication: C17H10Br2O2S5
• Authors of publication: Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 897
• a: 20.9579 ± 0.0005 Å
• b: 13.8067 ± 0.0004 Å
• c: 15.1219 ± 0.0005 Å
• α: 90°
• β: 116.493 ± 0.001°
• γ: 90°
• Cell volume: 3916.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No