Information card for entry 7042167

Structure parameters

• Formula: C31 H33 B F4 N4 O2
• Calculated formula: C31 H33 B F4 N4 O2
• SMILES: C1=[N+](CCN1c1c(N2CCOCC2)ccc2ccccc12)c1c(N2CCOCC2)ccc2ccccc12.[B](F)(F)(F)[F-]
• Title of publication: New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
• Authors of publication: Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3631 - 3641
• a: 13.199 ± 0.0006 Å
• b: 12.1266 ± 0.0004 Å
• c: 18.1368 ± 0.0007 Å
• α: 90°
• β: 108.542 ± 0.004°
• γ: 90°
• Cell volume: 2752.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1241
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No