Information card for entry 7153153

Structure parameters

• Formula: C39 H39 B N2 O6
• Calculated formula: C39 H39 B N2 O6
• SMILES: c1(c(c(c2C(=c3c(c(c(C)[n]3[B](n12)(Oc1ccc(cc1)C=O)Oc1ccc(cc1)C=O)CC)C)c1ccc(cc1)C(=O)OC)C)CC)C
• Title of publication: Boron functionalization of BODIPY by various alcohols and phenols.
• Authors of publication: Brizet, Bertrand; Bernhard, Claire; Volkova, Yulia; Rousselin, Yoann; Harvey, Pierre D.; Goze, Christine; Denat, Franck
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 44
• Pages of publication: 7729 - 7737
• a: 10.8262 ± 0.0003 Å
• b: 12.7507 ± 0.0004 Å
• c: 14.1556 ± 0.0004 Å
• α: 86.54 ± 0.001°
• β: 68.923 ± 0.002°
• γ: 65.63 ± 0.002°
• Cell volume: 1651.94 ± 0.09 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No