Information card for entry 7216967

Structure parameters

• Formula: C21 H15 N3 O5 S2
• Calculated formula: C21 H15 N3 O5 S2
• SMILES: S1(=O)(=O)N=C(N(C2=NS(=O)(=O)c3c2cccc3)c2ccc(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: 8.1028 ± 0.0008 Å
• b: 8.3652 ± 0.0008 Å
• c: 15.7507 ± 0.0016 Å
• α: 96.111 ± 0.003°
• β: 90.83 ± 0.003°
• γ: 93.793 ± 0.003°
• Cell volume: 1058.97 ± 0.18 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: 0.0557
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No