Information card for entry 7218208

Structure parameters

• Formula: C18 H18 B F2 N3
• Calculated formula: C18 H18 B F2 N3
• SMILES: [B]1([n]2c(cc(c2=C(c2n1c(cc2C)C)c1cnccc1)C)C)(F)F
• Title of publication: Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
• Authors of publication: Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 23884 - 23894
• a: 7.1055 ± 0.0003 Å
• b: 12.1329 ± 0.0006 Å
• c: 19.1171 ± 0.0007 Å
• α: 90°
• β: 96.167 ± 0.001°
• γ: 90°
• Cell volume: 1638.55 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No