Information card for entry 1555615

Structure parameters

• Formula: C71.5 H52.5 Cl10.5 N15 O3
• Calculated formula: C71.5 H52.5 Cl10.5 N15 O3
• SMILES: c1ccc2c(c1)cc1c(c2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.n12nnc(COc3ccc(c4nc5nc(c6ccc(cc6)OCc6cn(nn6)Cc6ccc(c7nc(nc(n7)c7ccc(cc7)Cn7nnc(COc8ccc5cc8)c7)c5ccc(cc5)C1)cc6)n4)cc3)c2.ClC(Cl)Cl.ClC(Cl)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: 16.42 ± 0.014 Å
• b: 13.581 ± 0.011 Å
• c: 32.38 ± 0.03 Å
• α: 90°
• β: 92.96 ± 0.03°
• γ: 90°
• Cell volume: 7211 ± 11 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: 0.2592
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No