Information card for entry 7050672

Structure parameters

• Formula: C18 H20 N2 O2 S2
• Calculated formula: C18 H20 N2 O2 S2
• SMILES: c1(ccccc1)S(c1ccc(cc1)S(c1ccccc1)=N)=N.O.O
• Title of publication: The preparation and structure of novel sulfimide systems; X-ray crystal structures of 1,4-(PhS{NH})2C6H4 (and dihydrate), 1,2-(PhS{NH})(PhS)C6H4·H2O and of [Ph2SNH] and its hydrate
• Authors of publication: Elsegood, Mark R. J.; Holmes, Kathryn E.; Kelly, Paul F.; Parr, Jonathan; Stonehouse, Julia M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 202
• a: 15.9838 ± 0.0016 Å
• b: 5.2038 ± 0.0005 Å
• c: 20.426 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1068
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No