Information card for entry 2101985

Structure parameters

• Chemical name: S-(2-Nitrophenyl)benzenecarbothiolate
• Formula: C13 H9 N O3 S
• Calculated formula: C13 H9 N O3 S
• SMILES: S(c1c(N(=O)=O)cccc1)C(=O)c1ccccc1
• Title of publication: Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione
• Authors of publication: Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 58 - 67
• a: 7.51 ± 0.05 Å
• b: 21.16 ± 0.05 Å
• c: 7.66 ± 0.05 Å
• α: 90°
• β: 92.043 ± 0.01°
• γ: 90°
• Cell volume: 1216 ± 12 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No