Information card for entry 4132107

Structure parameters

• Formula: C67 H62 Cl6 N16 O4
• Calculated formula: C67 H62 Cl6 N16 O4
• SMILES: c12cccc(COCc3ccc(cc3)OCCCCOc3ccc(cc3)COCc3cccc1n3)n2.c12c3cn(Cc4ccc(cc4)Cn4cc(c5cccc(c6cn(Cc7ccc(cc7)Cn7cc(c(ccc1)n2)nn7)nn6)n5)nn4)nn3.ClCCl.ClCCl.ClCCl
• Title of publication: Efficient Multicomponent Active Template Synthesis of Catenanes.
• Authors of publication: Lewis, James E. M.; Modicom, Florian; Goldup, Stephen M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4787 - 4791
• a: 16.0021 ± 0.0006 Å
• b: 20.8606 ± 0.0006 Å
• c: 20.1134 ± 0.0007 Å
• α: 90°
• β: 100.792 ± 0.004°
• γ: 90°
• Cell volume: 6595.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2785
• Weighted residual factors for all reflections included in the refinement: 0.3109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No