Information card for entry 1555614

Structure parameters

• Formula: C75 H54 Cl9 N15 O3
• Calculated formula: C75 H54 Cl9 N15 O3
• SMILES: c1ccc2c(c1)c1ccccc1c1ccccc21.ClC(Cl)Cl.ClC(Cl)Cl.c1c2nnn1Cc1ccc(cc1)c1nc3nc(n1)c1ccc(Cn4nnc(COc5ccc(c6nc(c7ccc(cc7)OCc7nnn(c7)Cc7ccc3cc7)nc(n6)c3ccc(OC2)cc3)cc5)c4)cc1.C(Cl)(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: 16.056 ± 0.002 Å
• b: 13.8514 ± 0.0017 Å
• c: 32.082 ± 0.004 Å
• α: 90°
• β: 91.878 ± 0.007°
• γ: 90°
• Cell volume: 7131.1 ± 1.5 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: 0.193
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2734
• Weighted residual factors for all reflections included in the refinement: 0.3441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No