Information card for entry 1554748

Structure parameters

• Formula: C40 H34 I3 N3
• Calculated formula: C40 H34 I3 N3
• SMILES: I[I-]I.[nH+]1ccc(cc1)c1ccc(cc1)c1c2ccc(c1)CCc1ccc(c(c1)c1ccc(cc1)c1ccncc1)CC2.N#CC
• Title of publication: Chiral self-sorting behaviour of [2.2]paracyclophane-based bis(pyridine) ligands
• Authors of publication: Anhäuser, J.; Puttreddy, R.; Lorenz, Y.; Schneider, A.; Engeser, M.; Rissanen, K.; Lützen, A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1226
• a: 13.41045 ± 0.0001 Å
• b: 13.41045 ± 0.0001 Å
• c: 40.0935 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7210.42 ± 0.12 ų
• Cell temperature: 120 ± 0.16 K
• Ambient diffraction temperature: 120 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No