Information card for entry 7032899

Structure parameters

• Formula: C54 H78 F12 N6 P2 Pd
• Calculated formula: C54 H78 F12 N6 P2 Pd
• SMILES: 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.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(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: 10.4943 ± 0.0018 Å
• b: 21.691 ± 0.004 Å
• c: 12.734 ± 0.002 Å
• α: 90°
• β: 90.428 ± 0.003°
• γ: 90°
• Cell volume: 2898.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No