Information card for entry 4132105

Structure parameters

• Formula: C64 H71 N5 O4
• Calculated formula: C64 H71 N5 O4
• SMILES: c12cccc(c3ccc(cc3)OCCCCCCCOc3ccc(cc3)CCCc3cccc1n3)n2.c1c2COCc3ccc(cc3)CCCCCCCCCc3ccc(cc3)COc3cc(ccc3)n1nn2
• 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: 9.0601 ± 0.0002 Å
• b: 10.8306 ± 0.0002 Å
• c: 27.6685 ± 0.0005 Å
• α: 100.369 ± 0.002°
• β: 93.561 ± 0.002°
• γ: 99.092 ± 0.002°
• Cell volume: 2625.63 ± 0.09 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: 0.046
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No