Information card for entry 4068794

Structure parameters

• Common name: in paper 3a
• Formula: C26 H34 B F6 N4 P
• Calculated formula: C26 H34 B F6 N4 P
• SMILES: [B]([n]1cn(C(C)(C)C)cc1)([n]1cn(cc1)C(C)(C)C)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: New Structural Motifs of Lithium N-Heterocyclic Carbene Complexes with Bis(3-tert-butylimidazol-2-ylidene)dialkylborate Ligands†
• Authors of publication: Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3532
• a: 15.778 ± 0.004 Å
• b: 8.529 ± 0.002 Å
• c: 20.67 ± 0.006 Å
• α: 90°
• β: 91.554 ± 0.006°
• γ: 90°
• Cell volume: 2780.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No