Information card for entry 7110344

Structure parameters

• Formula: C13 H8 B F2 N3 O
• Calculated formula: C13 H8 B F2 N3 O
• SMILES: F[B]1(F)[n]2ccccc2N=C2N1C(=O)c1ccccc21
• Title of publication: Boron-pyridyl-imino-isoindoline dyes: facile synthesis and photophysical properties
• Authors of publication: Hui Liu; Hua Lu; Jing Xu; Zhipeng Liu; Zhifang Li; John Mack; Zhen Shen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1074
• a: 7.1416 ± 0.0009 Å
• b: 8.4969 ± 0.0011 Å
• c: 19.655 ± 0.003 Å
• α: 90°
• β: 99.473 ± 0.002°
• γ: 90°
• Cell volume: 1176.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No