Information card for entry 7216965

Structure parameters

• Formula: C16 H13 N3 O4 S2
• Calculated formula: C16 H13 N3 O4 S2
• SMILES: S1(=O)(=O)N=C(N(C2=NS(=O)(=O)c3c2cccc3)CC)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: 8.165 ± 0.002 Å
• b: 8.224 ± 0.003 Å
• c: 12.933 ± 0.004 Å
• α: 98.513 ± 0.016°
• β: 107.37 ± 0.018°
• γ: 100.413 ± 0.017°
• Cell volume: 796.1 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No