Information card for entry 1555605

Structure parameters

• Formula: C76 H59 Cl4 N15 O3
• Calculated formula: C76 H59 Cl4 N15 O3
• 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: 17.7889 ± 0.0016 Å
• b: 21.013 ± 0.002 Å
• c: 37.032 ± 0.003 Å
• α: 90°
• β: 102.091 ± 0.005°
• γ: 90°
• Cell volume: 13535 ± 2 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: 0.1981
• Residual factor for significantly intense reflections: 0.1277
• Weighted residual factors for significantly intense reflections: 0.3335
• Weighted residual factors for all reflections included in the refinement: 0.3892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No