Information card for entry 7113247

Structure parameters

• Formula: C37 H38 Cl2 N6 O3
• Calculated formula: C37 H38 Cl2 N6 O3
• SMILES: N12c3c(CN(C1)c1c(C2)cc(OC)cc1)c1N2CN(Cc1c1N4CN(Cc31)c1c(C4)cc(OC)cc1)c1c(C2)cc(OC)cc1.ClCCl
• Title of publication: calix-Tris-Tröger's bases ‒ a new cavitand family
• Authors of publication: Valík, Martin; Čejka, Jan; Havlík, Martin; Král, Vladimír; Dolenský, Bohumil
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 37
• Pages of publication: 3835 - 3837
• a: 12.4021 ± 0.0007 Å
• b: 15.2809 ± 0.0009 Å
• c: 18.0755 ± 0.001 Å
• α: 79.27 ± 0.005°
• β: 88.365 ± 0.004°
• γ: 79.061 ± 0.005°
• Cell volume: 3304.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0799
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1407
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7102138
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No