Information card for entry 7050676

Structure parameters

• Formula: C12 H11 N S
• Calculated formula: C12 H11 N S
• SMILES: N=S(c1ccccc1)c1ccccc1
• 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: 5.6702 ± 0.0004 Å
• b: 8.9745 ± 0.0006 Å
• c: 40.53 ± 0.003 Å
• α: 90°
• β: 90.97 ± 0.002°
• γ: 90°
• Cell volume: 2062.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No