Information card for entry 7118794

Structure parameters

• Formula: C54 H54 B2 F4 N8 O5
• Calculated formula: C54 H54 B2 F4 N8 O5
• Title of publication: BODIPY atropisomer interconversion, face discrimination, and superstructure appending.
• Authors of publication: Doulain, Pierre-Emmanuel; Goze, Christine; Bodio, Ewen; Richard, Philippe; Decréau, Richard A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4474 - 4477
• a: 13.3756 ± 0.0019 Å
• b: 14.865 ± 0.002 Å
• c: 24.544 ± 0.003 Å
• α: 90°
• β: 91.671 ± 0.003°
• γ: 90°
• Cell volume: 4878 ± 1.1 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.1503
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No