Information card for entry 1555613

Structure parameters

• Formula: C56.75 H41.75 Cl8.25 N15 O3
• Calculated formula: C56.75 H41.75 Cl8.25 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: 10.11 ± 0.002 Å
• b: 21.965 ± 0.005 Å
• c: 27.902 ± 0.006 Å
• α: 99.418 ± 0.011°
• β: 94.933 ± 0.01°
• γ: 90.93 ± 0.01°
• Cell volume: 6087 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1818
• Residual factor for significantly intense reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.363
• Weighted residual factors for all reflections included in the refinement: 0.4048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No