Information card for entry 7223615

Structure parameters

• Formula: C45 H58 I N O12
• Calculated formula: C45 H58 I N O12
• SMILES: c12cc(c(c(c1O)C)O)C(c1cc(c(c(c1O)C)O)C(c1cc(c(c(c1O)C)O)C(c1cc(c(c(c1O)C)O)C2CC)CC)CC)CC.c1(ccccn1=O)I.O.O.O
• 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: 12.4821 ± 0.0003 Å
• b: 15.644 ± 0.0005 Å
• c: 23.8049 ± 0.0007 Å
• α: 95.809 ± 0.003°
• β: 99.751 ± 0.002°
• γ: 106.037 ± 0.002°
• Cell volume: 4348.9 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.1009
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No