Information card for entry 7246848

Structure parameters

• Formula: C48 H61 B F4 N2 O
• Calculated formula: C48 H61 B F4 N2 O
• SMILES: c1(c(cc(cc1/C=[NH+]/c1c(cccc1C(C)C)C(C)C)C(C)(C)C)/C=[NH+]/c1c(cccc1C(C)C)C(C)C)[O-].[B](F)(F)(F)[F-].c1ccccc1.c1ccccc1
• Title of publication: Hydrogen-bonding and resonance stabilisation effects in cationic bis(iminium) phenoxide diacids.
• Authors of publication: Jones, Rebecca L.; Morris, Louis J.; Collins Rice, Clement G.; Turner, Zoë R; O'Hare, Dermot
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 15463 - 15468
• a: 17.0916 ± 0.0003 Å
• b: 17.0966 ± 0.0002 Å
• c: 17.6141 ± 0.0002 Å
• α: 90°
• β: 118.3 ± 0.002°
• γ: 90°
• Cell volume: 4531.8 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No