Information card for entry 7032896

Structure parameters

• Formula: C54 H77 Cl4 N5 Pd
• Calculated formula: C54 H77 Cl4 N5 Pd
• SMILES: C1=[N](c2c(cccc2C(C)C)C(C)C)[Pd](C(CN1c1c(cccc1C(C)C)C(C)C)C#N)(Cl)Cl.C(=[NH+]c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• 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: 10.2658 ± 0.0018 Å
• b: 14.678 ± 0.003 Å
• c: 36.568 ± 0.006 Å
• α: 90°
• β: 97.918 ± 0.003°
• γ: 90°
• Cell volume: 5457.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No