Information card for entry 7110346

Structure parameters

• Formula: C21.5 H13 B Cl F2 N3 O
• Calculated formula: C21.5 H13 B Cl F2 N3 O
• SMILES: ClCCl.F[B]1(F)[n]2c(N=C3c4cc5c(cc4C(=O)N13)cccc5)ccc1c2cccc1
• 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: 15.707 ± 0.0017 Å
• b: 15.0371 ± 0.0016 Å
• c: 16.4939 ± 0.0018 Å
• α: 90°
• β: 112.855 ± 0.002°
• γ: 90°
• Cell volume: 3589.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No