Information card for entry 4025288

Structure parameters

• Formula: C48 H54 B2 Cl4 F4 N4 O
• Calculated formula: C48 H54 B2 Cl4 F4 N4 O
• SMILES: ClCCl.ClCCl.o1c2c(C3=c4[n]([B](F)(F)n5c3c(c(c5C)CC)C)c(c(c4C)CC)C)cccc2c2cccc(c12)C1=c2[n]([B](F)(F)n3c1c(c(c3C)CC)C)c(c(c2C)CC)C
• Title of publication: Cofacial Boron Dipyrromethene (Bodipy) Dimers: Synthesis, Charge Delocalization, and Exciton Coupling
• Authors of publication: Andrew C. Benniston; Graeme Copley; Anthony Harriman; David Howgego; Ross W. Harrington; William Clegg
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2018 - 2027
• a: 11.2976 ± 0.0007 Å
• b: 11.6097 ± 0.0006 Å
• c: 20.8444 ± 0.0011 Å
• α: 97.082 ± 0.004°
• β: 93.827 ± 0.005°
• γ: 118.721 ± 0.006°
• Cell volume: 2354.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1188
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No