Information card for entry 7154012

Structure parameters

• Formula: C19 H10 B F2 N3 O
• Calculated formula: C19 H10 B F2 N3 O
• SMILES: [B]1(F)(F)[n]2c(C(=C3c4c(cc5c(cccc5)c4)C(=O)N13)C#N)cccc2
• Title of publication: Synthesis and spectroscopic properties of novel meso-cyano boron-pyridyl-isoindoline dyes.
• Authors of publication: Liu, Hui; Lu, Hua; Wu, Fan; Li, Zhifang; Kobayashi, Nagao; Shen, Zhen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8223 - 8229
• a: 6.4067 ± 0.0006 Å
• b: 7.2419 ± 0.0007 Å
• c: 32.409 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No