Information card for entry 4122900

Structure parameters

• Formula: C18 H13 B F2 N4 O
• Calculated formula: C18 H13 B F2 N4 O
• SMILES: F[B]1(F)N(=Nc2ccc(OC)cc2)=C(C#N)c2[n]1c1c(cc2)cccc1
• Title of publication: Near-infrared light activated azo-BF2 switches.
• Authors of publication: Yang, Yin; Hughes, Russell P.; Aprahamian, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13190 - 13193
• a: 16.9594 ± 0.0002 Å
• b: 12.7408 ± 0.0002 Å
• c: 7.244 ± 0.0001 Å
• α: 90°
• β: 94.125 ± 0.001°
• γ: 90°
• Cell volume: 1561.2 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No