Information card for entry 1502704

Structure parameters

• Formula: C F3 N3 O2 S
• Calculated formula: C F3 N3 O2 S
• SMILES: S(=O)(=O)(N=N#N)C(F)(F)F
• Title of publication: Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).
• Authors of publication: Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 28
• Pages of publication: 7624 - 7630
• a: 5.0666 ± 0.0004 Å
• b: 17.0136 ± 0.001 Å
• c: 7.0041 ± 0.0005 Å
• α: 90°
• β: 106.13 ± 0.007°
• γ: 90°
• Cell volume: 579.99 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No