Information card for entry 4123130

Structure parameters

• Formula: C27 H21 B F2 N2
• Calculated formula: C27 H21 B F2 N2
• SMILES: C1=C(c2ccccc2)N(c2ccccc2)[B](F)(F)[N](=C1c1ccccc1)c1ccccc1
• Title of publication: Functionalization of Boron Diiminates with Unique Optical Properties: Multicolor Tuning of Crystallization-Induced Emission and Introduction into the Main Chain of Conjugated Polymers.
• Authors of publication: Yoshii, Ryousuke; Hirose, Amane; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141218122017004
• a: 12.223 ± 0.004 Å
• b: 11.721 ± 0.004 Å
• c: 15.042 ± 0.004 Å
• α: 90°
• β: 97.188 ± 0.007°
• γ: 90°
• Cell volume: 2138.1 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2343
• Weighted residual factors for all reflections included in the refinement: 0.2876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No