Information card for entry 2241234

Structure parameters

• Common name: 14195a
• Chemical name: (<i>N</i>-Methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide
• Formula: C15 H16 N2 O S
• Calculated formula: C15 H16 N2 O S
• SMILES: S(N(C)c1ccccc1)C(=O)N(c1ccccc1)C
• Title of publication: Crystal structures of (<i>N</i>-methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide and the corresponding disulfane
• Authors of publication: Henley, Matthew J.; Schroll, Alayne L.; Young, Jr, Victor G.; Barany, George
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1371 - 1374
• a: 9.0682 ± 0.0007 Å
• b: 6.8402 ± 0.0005 Å
• c: 11.4686 ± 0.0009 Å
• α: 90°
• β: 103.349 ± 0.001°
• γ: 90°
• Cell volume: 692.16 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes