Information card for entry 7223614

Structure parameters

• Formula: C5 H4 I N O
• Calculated formula: C5 H4 I N O
• SMILES: Ic1n(=O)cccc1
• Title of publication: Inclusion complexes of Cethyl-2-methylresorcinarene and pyridine N-oxides: breaking the C‒I⋯−O‒N+halogen bond by host‒guest complexation
• Authors of publication: Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 793
• a: 8.3971 ± 0.0002 Å
• b: 8.3248 ± 0.0003 Å
• c: 9.1806 ± 0.0003 Å
• α: 90°
• β: 91.672 ± 0.003°
• γ: 90°
• Cell volume: 641.49 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No