Information card for entry 7118329

Structure parameters

• Formula: C13 H12 N2 O4 S
• Calculated formula: C13 H12 N2 O4 S
• SMILES: S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccccc1C
• Title of publication: Very strong (-)N-X(+)(-)O-N(+) halogen bonds.
• Authors of publication: Puttreddy, Rakesh; Jurček, Ondřej; Bhowmik, Sandip; Mäkelä, Toni; Rissanen, Kari
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2338 - 2341
• a: 14.1204 ± 0.001 Å
• b: 6.8482 ± 0.0004 Å
• c: 14.7897 ± 0.0013 Å
• α: 90°
• β: 112.86 ± 0.01°
• γ: 90°
• Cell volume: 1317.83 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No