Information card for entry 1502315

Structure parameters

• Formula: C80 H79.59 N18 O8.79
• Calculated formula: C80 H79.588 N18 O8.794
• SMILES: O=C1N2[C@@H]3N(C(=O)N([C@@H]3N1CN1C(=O)N([C@@H]3N(C(=O)N([C@H]13)Cc1ccccc1)Cc1ccccc1)CN1C(=O)N([C@H]3N(C(=O)N([C@@H]13)Cc1ccccc1)Cc1ccccc1)CN1C(=O)N([C@@H]3N(C(=O)N([C@H]13)Cc1ccccc1)Cc1ccccc1)C2)Cc1ccccc1)Cc1ccccc1.O.N#CC.N#CC
• Title of publication: Bambus[n]urils: a new family of macrocyclic anion receptors.
• Authors of publication: Havel, Vaclav; Svec, Jan; Wimmerova, Michaela; Dusek, Michal; Pojarova, Michaela; Sindelar, Vladimir
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4000 - 4003
• a: 11.8221 ± 0.0004 Å
• b: 14.9512 ± 0.0004 Å
• c: 21.7562 ± 0.0005 Å
• α: 90.37 ± 0.002°
• β: 96.069 ± 0.002°
• γ: 110.902 ± 0.003°
• Cell volume: 3568.27 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0522
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for significantly intense reflections: 1.92
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No