Information card for entry 7032897

Structure parameters

• Formula: C54 H78 B2 F8 N6 Pd
• Calculated formula: C54 H78 B2 F8 N6 Pd
• SMILES: [B](F)(F)(F)[F-].C1N(c2c(cccc2C(C)C)C(C)C)C(=[NH][Pd]2([N]=1c1c(cccc1C(C)C)C(C)C)[N](=CN(c1c(cccc1C(C)C)C(C)C)C(=[NH]2)C)c1c(cccc1C(C)C)C(C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Cyclic six-membered palladium complexes derived from palladium mediated C-N coupling of organonitrile and formamidine.
• Authors of publication: Gupta, Vivek; Karthik, Vedhagiri; Anantharaman, Ganapathi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 758 - 766
• a: 11.3947 ± 0.0006 Å
• b: 12.3625 ± 0.0006 Å
• c: 19.4057 ± 0.0009 Å
• α: 90°
• β: 98.382 ± 0.001°
• γ: 90°
• Cell volume: 2704.4 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No