Information card for entry 4325261

Structure parameters

• Formula: C22 H29 B2 Cu F8 N5
• Calculated formula: C22 H29 B2 Cu F8 N5
• SMILES: [Cu]123[n]4ccccc4C[N]41CCC[C@@H]4[C@@H]1[N]2(CCC1)Cc1[n]3cccc1.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Topological Variations of the PDP Ligand and Its Prospects in Molybdenum(0) Dearomatization Agents
• Authors of publication: Benjamin K. Liebov; Caitlin E. Weigle; Kyle V. Keinath; Jennifer E. Leap; Robert D. Pike; Joseph M. Keane
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4677 - 4679
• a: 8.4034 ± 0.0001 Å
• b: 12.4355 ± 0.0002 Å
• c: 24.5737 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2567.96 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No