Information card for entry 7223616

Structure parameters

• Formula: C52 H62 N2 O10
• Calculated formula: C52 H62 N2 O10
• 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)C.c1(ccccn1=O)C
• 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: 12.559 ± 0.003 Å
• b: 24.734 ± 0.005 Å
• c: 14.682 ± 0.003 Å
• α: 90°
• β: 90.28 ± 0.03°
• γ: 90°
• Cell volume: 4560.7 ± 1.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• 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: 0.1197
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No