Information card for entry 2103575

Structure parameters

• Chemical name: benzoylphenylphenylazophenylsulfonylmethane
• Formula: C26 H20 N2 O3 S
• Calculated formula: C26 H20 N2 O3 S
• SMILES: S(=O)(=O)(C(N=Nc1ccccc1)(C(=O)c1ccccc1)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: 13.285 ± 0.003 Å
• b: 16.577 ± 0.003 Å
• c: 11.421 ± 0.002 Å
• α: 90°
• β: 114.8 ± 0.03°
• γ: 90°
• Cell volume: 2283.2 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes