Information card for entry 7114607

Structure parameters

• Formula: C22 H24 B F3 N2
• Calculated formula: C22 H24 B F3 N2
• SMILES: F[B](F)(F)=C1N([C@H]2CCCC32CCC[C@@H]3N1c1ccccc1)c1ccccc1.F[B](F)(F)=C1N([C@@H]2CCCC32CCC[C@H]3N1c1ccccc1)c1ccccc1
• Title of publication: Spiro-fused six-membered N-heterocyclic carbene: a new scaffold toward unique properties and activities
• Authors of publication: Bin-Miao Yang; Kai Xiang; Yong-Qiang Tu; Shi-Heng Zhang; Deng-Tao Yang; Shao-Hua Wang; Fu-Ming Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7163
• a: 8.8224 ± 0.0002 Å
• b: 14.8677 ± 0.0005 Å
• c: 14.68 ± 0.0006 Å
• α: 90°
• β: 96.474 ± 0.003°
• γ: 90°
• Cell volume: 1913.28 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No