Information card for entry 7062230

Structure parameters

• Common name: SS2-91F1
• Chemical name: 4,4'-sulfonylbis(methylbenzene)
• Formula: C13 H12 O2 S
• Calculated formula: C13 H12 O2 S
• Title of publication: N–S bond cleavage of tosyl hydrazones by dual reactive arynes: synthesis of diaryl sulfones, spiro[indazole-3,3′-indolin]-2′-one, and N-phenyl sulfonohydrazides
• Authors of publication: Smile, Suresh Snoxma; Shanmugam, Ponnusamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 3856 - 3863
• a: 13.0543 ± 0.0013 Å
• b: 7.8336 ± 0.0008 Å
• c: 11.5876 ± 0.0012 Å
• α: 90°
• β: 95.968 ± 0.003°
• γ: 90°
• Cell volume: 1178.6 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No