Information card for entry 2103573

Structure parameters

• Chemical name: benzoylphenylhydrazonophenylsulfonylmethane
• Formula: C20 H16 N2 O3 S
• Calculated formula: C20 H16 N2 O3 S
• SMILES: S(=O)(=O)(C(=N/Nc1ccccc1)\C(=O)c1ccccc1)c1ccccc1
• Title of publication: X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones
• Authors of publication: Wolf, W. M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 54 - 62
• a: 5.6784 ± 0.0007 Å
• b: 11.3204 ± 0.0015 Å
• c: 14.1087 ± 0.0019 Å
• α: 102.441 ± 0.011°
• β: 97.544 ± 0.01°
• γ: 97.447 ± 0.011°
• Cell volume: 866.2 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0526
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes