Information card for entry 4125834

Structure parameters

• Formula: C21 H13 B F2 N4
• Calculated formula: C21 H13 B F2 N4
• SMILES: F[B]1(F)N(=Nc2ccccc2)=C(c2[n]1c1c(c3c2cccc3)cccc1)C#N
• Title of publication: Controlling the Isomerization Rate of an Azo-BF2 Switch Using Aggregation.
• Authors of publication: Qian, Hai; Wang, Yu-Ying; Guo, Dong-Sheng; Aprahamian, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1037 - 1040
• a: 14.6614 ± 0.0002 Å
• b: 6.76028 ± 0.0001 Å
• c: 17.1457 ± 0.0002 Å
• α: 90°
• β: 92.7294 ± 0.0012°
• γ: 90°
• Cell volume: 1697.47 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No