Information card for entry 4028511

Structure parameters

• Formula: C14 H12 B2 F8 N2 O2
• Calculated formula: C14 H12 B2 F8 N2 O2
• SMILES: [B](F)(F)(F)[F-].c1c2c(cc[n+]1C)C(=O)c1c[n+](ccc1C2=O)C.[B](F)(F)(F)[F-]
• Title of publication: Breaking Aggregation and Driving the Keto-to-gem-Diol Equilibrium of the N,N'-Dimethyl-2,6-diaza-9,10-anthraquinonediium Dication to the Keto Form by Intercalation in Cucurbit[7]uril
• Authors of publication: Arumugam Thangavel; Ian A. Elder; Chariklia Sotiriou-Leventis; Richard Dawes; Nicholas Leventis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8297 - 8304
• a: 8.1835 ± 0.0013 Å
• b: 7.9979 ± 0.0012 Å
• c: 13.072 ± 0.002 Å
• α: 90°
• β: 103.357 ± 0.002°
• γ: 90°
• Cell volume: 832.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No