Information card for entry 4001938

Structure parameters

• Formula: C34 H8 B F15 N3 O3 Re
• Calculated formula: C34 H8 B F15 N3 O3 Re
• SMILES: [O]#C[Re]1(C#[O])(C#[O])(C#[N][B](c2c(F)c(F)c(c(c2F)F)F)(c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)[n]2cccc3c2c2[n]1cccc2cc3
• Title of publication: A Simple Design for Strongly Emissive Sky-Blue Phosphorescent Neutral Rhenium Complexes: Synthesis, Photophysics, and Electroluminescent Devices
• Authors of publication: Chu, Wing-Kin; Ko, Chi-Chiu; Chan, Kin-Cheung; Yiu, Shek-Man; Wong, Fu-Lung; Lee, Chun-Sing; Roy, V. A. L.
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2544
• a: 17.6594 ± 0.0004 Å
• b: 15.9973 ± 0.0004 Å
• c: 11.2462 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3177.08 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No