Information card for entry 4026960

Structure parameters

• Formula: C3 H4 Cl N5 O2 S
• Calculated formula: C3 H4 Cl N5 O2 S
• SMILES: S(=O)(=O)(N=N#N)n1c[nH+]cc1.[Cl-]
• 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: 7.4067 ± 0.0002 Å
• b: 9.2983 ± 0.0003 Å
• c: 11.983 ± 0.0003 Å
• α: 90°
• β: 100.049 ± 0.003°
• γ: 90°
• Cell volume: 812.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No