Information card for entry 7118328

Structure parameters

• Formula: C12 H10 N2 O4 S
• Calculated formula: C12 H10 N2 O4 S
• SMILES: S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccccc1
• 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: 6.8571 ± 0.0004 Å
• b: 8.4482 ± 0.0005 Å
• c: 11.3117 ± 0.0006 Å
• α: 98.755 ± 0.005°
• β: 106.766 ± 0.005°
• γ: 93.582 ± 0.005°
• Cell volume: 616.19 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0434
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No