Information card for entry 4123128

Structure parameters

• Formula: C28 H23 B F2 N2 O
• Calculated formula: C28 H23 B F2 N2 O
• SMILES: C1=C(c2ccccc2)N(c2ccccc2)[B]([N](=C1c1ccccc1)c1ccc(cc1)OC)(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: 12.766 ± 0.003 Å
• b: 11.529 ± 0.003 Å
• c: 16.076 ± 0.004 Å
• α: 90°
• β: 102.701 ± 0.007°
• γ: 90°
• Cell volume: 2308.2 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No