Information card for entry 7246849

Structure parameters

• Formula: C73.5 H54 B2 Cl3 F30 N3 O
• Calculated formula: C73.5 H54 B2 Cl3 F30 N3 O
• 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: 14.6277 ± 0.0002 Å
• b: 16.6892 ± 0.0002 Å
• c: 17.0756 ± 0.0002 Å
• α: 112.68 ± 0.0013°
• β: 96.2268 ± 0.0012°
• γ: 105.711 ± 0.0013°
• Cell volume: 3594.61 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections: 0.1673
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9878
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No