Information card for entry 7107317

Structure parameters

• Formula: C21 H15 B N2 O2
• Calculated formula: C15.2727 H10.9091 B0.727273 N1.45455 O1.45455
• SMILES: [B]12([n]3c(ccc3)=C(c3n1ccc3)c1ccccc1)Oc1ccccc1O2
• Title of publication: Synthesis and characterisation of BODIPY radical anions
• Authors of publication: Victoria J. Richards; Alexandra L. Gower; Jasper E. H. B. Smith; E. Stephen Davies; Dorothee Lahaye; Anna G. Slater; William Lewis; Alexander J. Blake; Neil R. Champness; Deborah L. Kays
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1751
• a: 25.1377 ± 0.0007 Å
• b: 25.1377 ± 0.0007 Å
• c: 27.1775 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17173.6 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No