Information card for entry 7118322

Structure parameters

• Formula: C9 H9 I N2 O3
• Calculated formula: C9 H9 I N2 O3
• SMILES: [I]([O]=n1ccccc1)N1C(=O)CCC1=O
• 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: 8.154 ± 0.0016 Å
• b: 11.633 ± 0.002 Å
• c: 12.467 ± 0.003 Å
• α: 67.55 ± 0.03°
• β: 76.11 ± 0.03°
• γ: 76.47 ± 0.03°
• Cell volume: 1047.6 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.021
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No