Information card for entry 7239883

Structure parameters

• Formula: C33.5 H22 B3 Cl F6 N6
• Calculated formula: C33.498 H21.996 B3 Cl0.996 F6 N6
• Title of publication: Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.
• Authors of publication: Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 4429 - 4438
• a: 20.5 ± 0.02 Å
• b: 20.4 ± 0.02 Å
• c: 8.11 ± 0.008 Å
• α: 90°
• β: 95.68°
• γ: 90°
• Cell volume: 3375 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1635
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.3379
• Weighted residual factors for all reflections included in the refinement: 0.373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No