Information card for entry 7158404

Structure parameters

• Formula: C29 H43 N7
• Calculated formula: C29 H43 N7
• Title of publication: Macrocyclic <i>vs.</i> [2]catenane btp structures: influence of (aryl) substitution on the self templation of btp ligands in macrocyclic synthesis.
• Authors of publication: McCarney, Eoin P.; McCarthy, William J.; Lovitt, June I.; Gunnlaugsson, Thorfinnur
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10189 - 10200
• a: 17.58 ± 0.02 Å
• b: 16.258 ± 0.019 Å
• c: 10.196 ± 0.011 Å
• α: 90°
• β: 101.78 ± 0.02°
• γ: 90°
• Cell volume: 2853 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.1583
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No