Information card for entry 7216695

Structure parameters

• Formula: C30 H26 B F2 N3 O
• Calculated formula: C30 H26 B F2 N3 O
• SMILES: c1cccc2c(c(ccc12)O)/C=N/c1ccc(cc1)C1=c2c(C)cc(C)[n]2[B](n2c(C)cc(C)c12)(F)F
• Title of publication: Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.
• Authors of publication: Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 16290 - 16301
• a: 9.2908 ± 0.0007 Å
• b: 10.8702 ± 0.0008 Å
• c: 13.9066 ± 0.0012 Å
• α: 102.09 ± 0.007°
• β: 94.075 ± 0.007°
• γ: 114.538 ± 0.007°
• Cell volume: 1229.41 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No