Information card for entry 7038816

Structure parameters

• Common name: BbF9
• Formula: C30 H21 B F2 N2 O
• Calculated formula: C30 H21 B F2 N2 O
• SMILES: [B]1([n]2c3ccccc3cc2=C(c2ccc(c3cc4c(cc3)cc(cc4)OC)n12)c1ccccc1)(F)F
• Title of publication: Non-symmetric benzo[b]-fused BODIPYs as a versatile fluorophore platform reaching the NIR: a systematic study of the underlying structure-property relationship.
• Authors of publication: Bessette, André; Auvray, Thomas; Désilets, Denis; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7589 - 7604
• a: 7.633 ± 0.0002 Å
• b: 18.6828 ± 0.0004 Å
• c: 15.7103 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.38 ± 0.09 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No