Information card for entry 7216966

Structure parameters

• Formula: C14 H12 N2 O3 S
• Calculated formula: C14 H12 N2 O3 S
• SMILES: S1(=O)(=O)N=C(Nc2ccc(OC)cc2)c2ccccc12
• Title of publication: Metal-assisted reactions. Part 29. Structure and hydrogenolysis of C‒N bonds in derivatives of aromatic amines. Bond length and electronegativity changes from X-ray crystallographic data
• Authors of publication: Brigas, Amadeu, F.; Clegg, William; Dillon, Christopher J.; Fonseca, Custodia F. C.; Johnstone, Robert A. W.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1315
• a: 7.111 ± 0.001 Å
• b: 6.863 ± 0.001 Å
• c: 13.231 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 645.7 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No