Information card for entry 2236300

Structure parameters

• Chemical name: 1-Chloromethylsulfinyl-2-nitrobenzene
• Formula: C7 H6 Cl N O3 S
• Calculated formula: C7 H6 Cl N O3 S
• SMILES: ClCS(=O)c1ccccc1N(=O)=O
• Title of publication: 1-Chloromethylsulfinyl-2-nitrobenzene
• Authors of publication: Benmebarek, Sabrina; Boudraa, Mhamed; Bouacida, Sofiane; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3207
• a: 12.2394 ± 0.0005 Å
• b: 5.5009 ± 0.0002 Å
• c: 14.5537 ± 0.0011 Å
• α: 90°
• β: 116.631 ± 0.004°
• γ: 90°
• Cell volume: 875.92 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes