Information card for entry 1555611

Structure parameters

• Formula: C80 H63 Cl6 N15 O3
• Calculated formula: C80 H63 Cl6 N15 O3
• SMILES: c12cccc3c1c(ccc3)c1c3c2cccc3ccc1.C(Cl)CCl.n1nn2cc1COc1ccc(c3nc4c5ccc(cc5)OCc5nnn(c5)Cc5ccc(cc5)c5nc(c6ccc(C2)cc6)nc(c2ccc(Cn6nnc(c6)COc6ccc(c(n3)n4)cc6)cc2)n5)cc1.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: 16.218 ± 0.0016 Å
• b: 13.8125 ± 0.0012 Å
• c: 31.653 ± 0.003 Å
• α: 90°
• β: 92.288 ± 0.006°
• γ: 90°
• Cell volume: 7085 ± 1.1 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: 0.2277
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.3332
• Weighted residual factors for all reflections included in the refinement: 0.3891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No