Information card for entry 7216968

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• SMILES: S1(=O)(=O)N=C(Nc2cc(ccc2)C)c2c1cccc2
• 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: 7.2916 ± 0.0016 Å
• b: 21.129 ± 0.005 Å
• c: 8.0546 ± 0.0018 Å
• α: 90°
• β: 97.246 ± 0.005°
• γ: 90°
• Cell volume: 1231 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.6879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No