Information card for entry 7010058

Structure parameters

• Formula: C7 H6 Br1.5 I1.5 O4 S3
• Calculated formula: C7 H6 Br1.5 I1.5 O4 S3
• Title of publication: Crystal engineering towards highly ordered polymeric structures of 1,3-dithiole-2-thione‒dihalogen adducts †
• Authors of publication: Skabara, Peter J.; Bricklebank, Neil; Berridge, Rory; Long, Stephen; Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3235
• a: 5.8163 ± 0.0003 Å
• b: 8.7676 ± 0.0004 Å
• c: 14.8481 ± 0.0009 Å
• α: 77.31 ± 0.002°
• β: 83.073 ± 0.002°
• γ: 84.686 ± 0.002°
• Cell volume: 731.58 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No