Information card for entry 7118326

Structure parameters

• Formula: C13 H11 I N2 O4 S
• Calculated formula: C13 H11 I N2 O4 S
• SMILES: [I]([O]=n1ccccc1C)N1S(=O)(=O)c2c(C1=O)cccc2
• 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: 7.2705 ± 0.0015 Å
• b: 8.7631 ± 0.0018 Å
• c: 12.765 ± 0.003 Å
• α: 109.12 ± 0.03°
• β: 99.97 ± 0.03°
• γ: 90.54 ± 0.03°
• Cell volume: 754.9 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No