Information card for entry 7107737

Structure parameters

• Formula: C29 H26 B2 F4 N4 O
• Calculated formula: C29 H26 B2 F4 N4 O
• SMILES: F[B]1(F)[n]2c(=C(c3ccc(OC)cc3)c3n1cc(C1=c4[n](c(cc4C)C)[B](F)(F)n4c(cc(c14)C)C)c3)ccc2
• 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: 13.7354 ± 0.0003 Å
• b: 14.3655 ± 0.0003 Å
• c: 13.8591 ± 0.0003 Å
• α: 90°
• β: 100.259 ± 0.002°
• γ: 90°
• Cell volume: 2690.9 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No