Information card for entry 4123132

Structure parameters

• Formula: C27 H20 B F2 N3 O2
• Calculated formula: C27 H20 B F2 N3 O2
• SMILES: C1=C(c2ccccc2)N(c2ccc(cc2)N(=O)=O)[B]([N](=C1c1ccccc1)c1ccccc1)(F)F
• 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: 7.4932 ± 0.0019 Å
• b: 14.893 ± 0.004 Å
• c: 20.397 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2276.2 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.132
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No