Information card for entry 4021373

Structure parameters

• Formula: C14 H18 B2 F8 N2 O2
• Calculated formula: C14 H18 B2 F8 N2 O2
• SMILES: C[n+]1ccc(cc1c1cc(cc[n+]1C)OC)OC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Syntheses, Characterizations, and Properties of Electronically Perturbed 1,1'-Dimethyl-2,2'-bipyridinium Tetrafluoroborates
• Authors of publication: Dong Zhang; Eric J. Dufek; Edward L. Clennan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 315 - 319
• a: 12.0701 ± 0.0009 Å
• b: 13.9385 ± 0.0011 Å
• c: 21.0391 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3539.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No