Information card for entry 4027017

Structure parameters

• Formula: C13 H13 B F4 O
• Calculated formula: C13 H13 B F4 O
• SMILES: [o+]1c(cc(cc1C)c1ccccc1)C.[B](F)(F)(F)[F-]
• Title of publication: Orientation of Pyrylium Guests in Cucurbituril Hosts
• Authors of publication: Arumugam Thangavel; Chariklia Sotiriou-Leventis; Richard Dawes; Nicholas Leventis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2263 - 2271
• a: 10.8115 ± 0.0015 Å
• b: 8.1263 ± 0.0011 Å
• c: 15.801 ± 0.003 Å
• α: 90°
• β: 116.867 ± 0.002°
• γ: 90°
• Cell volume: 1238.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No