Information card for entry 4088135

Structure parameters

• Formula: C21 H19 B2 F8 N5 Pd
• Calculated formula: C21 H19 B2 F8 N5 Pd
• SMILES: [Pd]1(c2n3c([n+](c2)C)c(c2ccccc2)cc2ccc[n]1c32)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Oxidative Route to Abnormal NHC Compounds from Singly Bonded [M‒M] (M = Ru, Rh, Pd) Precursors
• Authors of publication: Saha, Sayantani; Daw, Prosenjit; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5509
• a: 14.4185 ± 0.0008 Å
• b: 6.7033 ± 0.0004 Å
• c: 24.6686 ± 0.0014 Å
• α: 90°
• β: 95.862 ± 0.001°
• γ: 90°
• Cell volume: 2371.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No