Information card for entry 7154011

Structure parameters

• Formula: C15 H8 B F2 N3 O
• Calculated formula: C15 H8 B F2 N3 O
• SMILES: [B]1(F)(F)N2C(=O)c3c(cccc3)C2=C(c2cccc[n]12)C#N
• 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: 7.2029 ± 0.0007 Å
• b: 9.499 ± 0.0009 Å
• c: 19.3231 ± 0.0019 Å
• α: 81.188 ± 0.001°
• β: 84.179 ± 0.002°
• γ: 79.417 ± 0.002°
• Cell volume: 1280.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No