Information card for entry 7249001

Structure parameters

• Chemical name: phneylboronicacid catechol ester adduct of 4,4'-bipyridine
• Formula: C34 H26 B2 N4 O4
• Calculated formula: C34 H26 B2 N4 O4
• Title of publication: Co-crystal formation vs. boron coordination: fluorination in azopyridines regulates supramolecular competition
• Authors of publication: Loya, Jesus Daniel; Agarwal, Sidhaesh A.; Lutz, Nicholas; Reinheimer, Eric W.; Campillo-Alvarado, Gonzalo
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 30
• Pages of publication: 4017 - 4021
• a: 6.8631 ± 0.0002 Å
• b: 13.149 ± 0.0003 Å
• c: 15.7054 ± 0.0004 Å
• α: 90°
• β: 99.615 ± 0.003°
• γ: 90°
• Cell volume: 1397.39 ± 0.06 ų
• Cell temperature: 99.9 ± 0.6 K
• Ambient diffraction temperature: 99.9 ± 0.6 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: 0.0669
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No