Information card for entry 4132106

Structure parameters

• Formula: C62 H65 N9 O4
• Calculated formula: C62 H65 N9 O4
• SMILES: O1Cc2nc(c3nc(ccc3)COCc3ccc(OCCCCOc4ccc(cc4)C1)cc3)ccc2.n12nnc(c3nc(c4nnn(c4)Cc4ccc(CCCCCCCCCc5ccc(cc5)C2)cc4)ccc3)c1
• 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: 11.0999 ± 0.0001 Å
• b: 20.1467 ± 0.0002 Å
• c: 24.9074 ± 0.0003 Å
• α: 84.847 ± 0.001°
• β: 81.686 ± 0.001°
• γ: 74.103 ± 0.001°
• Cell volume: 5293.25 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No