Information card for entry 7118327

Structure parameters

• Formula: C18 H13 I N2 O4 S
• Calculated formula: C18 H13 I N2 O4 S
• SMILES: [I]([O]=n1ccc(cc1)c1ccccc1)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: 12.277 ± 0.003 Å
• b: 10.283 ± 0.002 Å
• c: 14.972 ± 0.003 Å
• α: 90°
• β: 106.71 ± 0.03°
• γ: 90°
• Cell volume: 1810.3 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No