Information card for entry 8105696

Structure parameters

• Formula: C5 H8 N6 O3 S
• Calculated formula: C5 H8 N6 O3 S
• SMILES: s1ccnc1/C=N/[NH+]=C(N)N.O=N(=O)[O-]
• Title of publication: Crystal structure of (E)-amino(2-(thiazol-2-ylmethylene)hydrazineyl)methaniminium nitrate, C10H16N12O6S2
• Authors of publication: Jin, Ze-Sen; Liu, E.; Liu, Xiao-jing; Li, Zhuang-yu; Jian, Fang-fang; Liang, Tongling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 357 - 359
• a: 7.6977 ± 0.0002 Å
• b: 11.5353 ± 0.0003 Å
• c: 11.7533 ± 0.0003 Å
• α: 67.973 ± 0.002°
• β: 87.916 ± 0.002°
• γ: 88.347 ± 0.002°
• Cell volume: 966.69 ± 0.05 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No