Information card for entry 1555610

Structure parameters

• Formula: C74 H61 Cl6 N15 O3
• Calculated formula: C74 H61 Cl6 N15 O3
• SMILES: c12c3ccc(cc3)OCc3cn(Cc4ccc(c5nc6nc(n5)c5ccc(cc5)Cn5nnc(COc7ccc(c(nc(n1)c1ccc(cc1)OCc1cn(Cc8ccc6cc8)nn1)n2)cc7)c5)cc4)nn3.c12ccccc1ccc1c2cccc1.C(CCl)Cl.ClCCCl.C(CCl)Cl
• Title of publication: Cofacial Organic Click Cage to Intercalate Polycyclic Aromatic Hydrocarbons.
• Authors of publication: Samanta, Jayanta; Natarajan, Ramalingam
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3394 - 3397
• a: 16.154 ± 0.004 Å
• b: 13.571 ± 0.003 Å
• c: 31.638 ± 0.006 Å
• α: 90°
• β: 90.061 ± 0.014°
• γ: 90°
• Cell volume: 6936 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2291
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2792
• Weighted residual factors for all reflections included in the refinement: 0.3517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No