Information card for entry 4132104

Structure parameters

• Formula: C63 H63 N11 O7
• Calculated formula: C63 H63 N11 O7
• SMILES: O1c2cc(n3nnc(c3)CCCOc3cccc(n4nnc(CCCOc5cc(n6nnc(c6)CCC1)ccc5)c4)c3)ccc2.O1Cc2ccc(OCCCCOc3ccc(cc3)COCc3nc(c4nc(C1)ccc4)ccc3)cc2
• 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: 9.6022 ± 0.0002 Å
• b: 17.0018 ± 0.0002 Å
• c: 17.6771 ± 0.0003 Å
• α: 90°
• β: 102.232 ± 0.002°
• γ: 90°
• Cell volume: 2820.35 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No