Information card for entry 4064345

Structure parameters

• Formula: C35 H29 B
• Calculated formula: C35 H29 B
• SMILES: B1(c2cc(ccc2C=Cc2ccc(cc12)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Design, Synthesis, and Characterization of Functionalized Silepins: High Quantum Yield Blue Emitters
• Authors of publication: Mercier, Lauren G.; Furukawa, Shunsuke; Piers, Warren E.; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Parvez, Masood; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1719
• a: 22.7127 ± 0.0008 Å
• b: 22.7127 ± 0.0008 Å
• c: 10.0886 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5204.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No