Information card for entry 2011383

Structure parameters

• Chemical name: 2-(Nitromethylene)-1,3-dithietane
• Formula: C3 H3 N O2 S2
• Calculated formula: C3 H3 N O2 S2
• SMILES: S1CSC/1=C\N(=O)=O
• Title of publication: 2-(Nitromethylene)-1,3-dithietane
• Authors of publication: Shanmuga Sundara Raj, S.; Surya Prakash Rao, H.; Sakthikumar, L.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1113 - 1114
• a: 3.9198 ± 0.0001 Å
• b: 18.3222 ± 0.0005 Å
• c: 7.9352 ± 0.0002 Å
• α: 90°
• β: 103.221 ± 0.002°
• γ: 90°
• Cell volume: 554.8 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes