Information card for entry 4104024

Structure parameters

• Formula: C68 H86 Co N7 O8
• Calculated formula: C68 H86 Co N7 O8
• SMILES: [Co]1234(N5Cc6ccc(OCCCCCCCCCCOc7ccc(CN2C(=O)c2[n]1c(C5=O)ccc2)cc7)cc6)N1Cc2ccc(OCCCCCCCCCCOc5ccc(CN4C(=O)c4[n]3c(C1=O)ccc4)cc5)cc2.[NH+](CC)(CC)CC
• Title of publication: Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
• Authors of publication: Leigh, David A.; Lusby, Paul J.; McBurney, Roy T.; Morelli, Alessandra; Slawin, Alexandra M. Z.; Thomson, Andrew R.; Walker, D. Barney
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 10
• Pages of publication: 3762 - 3771
• a: 15.4921 ± 0.0006 Å
• b: 19.1721 ± 0.0008 Å
• c: 21.3192 ± 0.0009 Å
• α: 90°
• β: 100.176 ± 0.002°
• γ: 90°
• Cell volume: 6232.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No