Information card for entry 4025704

Structure parameters

• Formula: C6 H4 N6 O2 S
• Calculated formula: C6 H4 N6 O2 S
• SMILES: S(=O)(=O)(n1nnc2ccccc12)N=N#N
• Title of publication: Benzotriazol-1-yl-sulfonyl Azide for Diazotransfer and Preparation of Azidoacylbenzotriazoles
• Authors of publication: Alan R. Katritzky; Mirna El Khatib; Oleg Bol'shakov; Levan Khelashvili; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6532 - 6539
• a: 9.9024 ± 0.0009 Å
• b: 12.031 ± 0.0012 Å
• c: 7.4151 ± 0.0005 Å
• α: 90°
• β: 96.371 ± 0.002°
• γ: 90°
• Cell volume: 877.95 ± 0.13 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No