Information card for entry 7158403

Structure parameters

• Formula: C32 H33 N9 O3
• Calculated formula: C32 H33 N9 O3
• SMILES: n1c(cccc1c1nnn(c1)Cc1cccc(c1)C(=O)NCC=C)c1nnn(c1)Cc1cccc(c1)C(=O)NCC=C.OC
• 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: 4.5957 ± 0.0003 Å
• b: 22.3241 ± 0.0011 Å
• c: 14.097 ± 0.0009 Å
• α: 90°
• β: 92.802 ± 0.003°
• γ: 90°
• Cell volume: 1444.55 ± 0.15 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No