Information card for entry 4026959

Structure parameters

• Common name: imidazylsulfonylazide hydrogensulfate
• Chemical name: imidazylsulfonylazide hydrogensulfate
• Formula: C3 H5 N5 O6 S2
• Calculated formula: C3 H5 N5 O6 S2
• SMILES: S(=O)(=O)(O)[O].S(=O)(=O)(n1cc[nH+]c1)N=N#N
• Title of publication: Sensitivities of Some Imidazole-1-sulfonyl Azide Salts
• Authors of publication: Niko Fischer; Ethan D. Goddard-Borger; Robert Greiner; Thomas M. Klapötke; Brian W. Skelton; Jörg Stierstorfer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1760 - 1764
• a: 5.4247 ± 0.0002 Å
• b: 26.0447 ± 0.001 Å
• c: 7.076 ± 0.0003 Å
• α: 90°
• β: 105.793 ± 0.004°
• γ: 90°
• Cell volume: 961.99 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0286
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No