Information card for entry 4024064

Structure parameters

• Common name: 1
• Formula: C12 H8 N6 O2 S
• Calculated formula: C12 H8 N6 O2 S
• SMILES: c12c(cccc2)n(nn1)S(=O)(=O)n1c2c(cccc2)nn1
• Title of publication: Synthesis of o-Sulfamidotriazobenzenes from 1,1'-Sulfonylbis(benzotriazole)
• Authors of publication: Alan R. Katritzky; Levan Khelashvili; Khanh N. B. Le; Prabhu P. Mohapatra; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5805 - 5808
• a: 20.8895 ± 0.0009 Å
• b: 5.2252 ± 0.0002 Å
• c: 14.8559 ± 0.0006 Å
• α: 90°
• β: 131.117 ± 0.002°
• γ: 90°
• Cell volume: 1221.62 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No