Information card for entry 1503026

Structure parameters

• Chemical name: 4,8-dichlorobenzo[1,2-c;4,5-c']bis[1,2,5]thiadiazole
• Formula: C6 Cl2 N4 S2
• Calculated formula: C6 Cl2 N4 S2
• SMILES: c1(c2nsnc2c(c2c1nsn2)Cl)Cl
• Title of publication: One-pot synthesis of 4,8-dibromobenzo[1,2-c;4,5-c']bis[1,2,5]thiadiazole.
• Authors of publication: Tam, Teck Lip; Li, Hairong; Wei, Fengxia; Tan, Ke Jie; Kloc, Christian; Lam, Yeng Ming; Mhaisalkar, Subodh G.; Grimsdale, Andrew C.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3340 - 3343
• a: 3.842 ± 0.008 Å
• b: 7.434 ± 0.002 Å
• c: 15.223 ± 0.006 Å
• α: 90°
• β: 90.34 ± 0.01°
• γ: 90°
• Cell volume: 434.8 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for significantly intense reflections: 1.86
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No