Information card for entry 4124733

Structure parameters

• Formula: C86 H90 N10 O14
• Calculated formula: C86 H90 N10 O14
• SMILES: O1N([C@@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCCOCCOCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC.O1N([C@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCCOCCOCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC
• Title of publication: Orthogonal Recognition Processes Drive the Assembly and Replication of a [2]Rotaxane.
• Authors of publication: Kosikova, Tamara; Hassan, Nurul Izzaty; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16074 - 16083
• a: 9.949 ± 0.002 Å
• b: 11.495 ± 0.002 Å
• c: 68.451 ± 0.014 Å
• α: 90°
• β: 93.205 ± 0.004°
• γ: 90°
• Cell volume: 7816 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.276
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.3259
• Weighted residual factors for all reflections included in the refinement: 0.4261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No