Information card for entry 2101984

Structure parameters

• Chemical name: (E)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene
• Formula: C15 H13 N O2 S
• Calculated formula: C15 H13 N O2 S
• 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: 21.595 ± 0.003 Å
• b: 14.518 ± 0.002 Å
• c: 7.953 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2493.4 ± 0.5 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes