Information card for entry 4107725

Structure parameters

• Formula: C34 H46 Cl3 N3 O3
• Calculated formula: C34 H44.92 Cl3 N3 O3
• SMILES: c12c3c(c4c(c1CC(C(=O)N(C2)CC=C)(C)C)CN(C(=O)C(C4)(C)C)CC=C)CN(C(=O)C(C3)(C)C)CC=C.C(Cl)(Cl)Cl
• Title of publication: Rational Design and Gas-Phase Characterization of Molecular Capsules by Self-Assembly of a Symmetric Hexasubstituted Benzene with Seven-Membered Lactams
• Authors of publication: Pierre Baillargeon; Yves L. Dory
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5640 - 5641
• a: 22.818 ± 0.007 Å
• b: 13.06 ± 0.004 Å
• c: 11.516 ± 0.003 Å
• α: 90°
• β: 100.102 ± 0.006°
• γ: 90°
• Cell volume: 3378.6 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No