Information card for entry 1555612

Structure parameters

• Formula: C80 H63 Cl6 N15 O3
• Calculated formula: C80 H63 Cl6 N15 O3
• SMILES: O1Cc2nnn(Cc3ccc(c4nc5c6ccc(Cn7nnc(COc8ccc(c9nc(nc(n9)c9ccc1cc9)c1ccc(OCc9nnn(Cc%10ccc(c(n5)n4)cc%10)c9)cc1)cc8)c7)cc6)cc3)c2.C(CCl)Cl.C(CCl)Cl.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: 16.1736 ± 0.0017 Å
• b: 13.7072 ± 0.0016 Å
• c: 31.887 ± 0.003 Å
• α: 90°
• β: 92.389 ± 0.006°
• γ: 90°
• Cell volume: 7063 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.3066
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.2958
• Weighted residual factors for all reflections included in the refinement: 0.4008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No