Information card for entry 7007852

Structure parameters

• Common name: Compound 4
• Chemical name: Compound 4
• Formula: C23 H27 B F4 N2
• Calculated formula: C23 H27 B F4 N2
• SMILES: [B](F)(F)(F)[F-].N12C=[N+]3[C@H]([C@@H]1c1c(CC2(C)C)cccc1)c1c(CC3(C)C)cccc1.[B](F)(F)(F)[F-].N12C=[N+]3[C@@H]([C@H]1c1c(CC2(C)C)cccc1)c1c(CC3(C)C)cccc1
• Title of publication: Chiral N-heterocyclic carbene ligands based on a biisoquinoline template
• Authors of publication: Cavell, Kingsley J.; Elliott, Mark C.; Nielsen, David J.; Paine, James S.
• Journal of publication: Dalton Transactions
• Year of publication: 2006
• Journal issue: 41
• Pages of publication: 4922
• a: 8.021 ± 0.0016 Å
• b: 10.697 ± 0.002 Å
• c: 12.929 ± 0.003 Å
• α: 71.95 ± 0.03°
• β: 86.98 ± 0.03°
• γ: 74.82 ± 0.03°
• Cell volume: 1017.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No