Information card for entry 2014198

Structure parameters

• Formula: C4 H5 N3 O2 S
• Calculated formula: C4 H5 N3 O2 S
• SMILES: s1c(ncc1)N(N(=O)=O)C
• Title of publication: <i>N</i>-(3<i>H</i>-Thiazol-2-ylidene)nitramine and <i>N</i>-methyl-<i>N</i>-(thiazol-2-yl)nitramine
• Authors of publication: Jacek Zaleski; Grzegorz Spaleniak; Kyzioł, Janusz B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o627 - o629
• a: 8.667 ± 0.002 Å
• b: 11.473 ± 0.002 Å
• c: 12.919 ± 0.003 Å
• α: 90°
• β: 96.8 ± 0.03°
• γ: 90°
• Cell volume: 1275.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No