Information card for entry 7107736

Structure parameters

• Formula: C25 H18 B2 F4 N4 O
• Calculated formula: C25 H18 B2 F4 N4 O
• SMILES: [B]1(F)([n]2cccc2=C(c2n1ccc2)c1cn2[B](F)(F)[n]3c(=C(c2c1)c1ccc(OC)cc1)ccc3)F
• Title of publication: Modulating the singlet oxygen generation property of meso-beta directly linked BODIPY dimers
• Authors of publication: Weidong Pang; Xian-Fu Zhang; Jinyuan Zhou; Changjiang Yu; Erhong Hao; Lijuan Jiao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5437
• a: 21.151 ± 0.011 Å
• b: 7.492 ± 0.004 Å
• c: 28.471 ± 0.015 Å
• α: 90°
• β: 99.012 ± 0.006°
• γ: 90°
• Cell volume: 4456 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1969
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2566
• Weighted residual factors for all reflections included in the refinement: 0.3084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No