Information card for entry 7104018

Structure parameters

• Common name: 1
• Formula: C41 H57 N5 O Pd
• Calculated formula: C41 H57 N5 O Pd
• SMILES: C(C)(C)c1c(N2C3([Pd]4(=C5N(c6cccc([n]46)N3C=C2)C=CN5c2c(C(C)C)cccc2C(C)C)C)C)c(C(C)C)ccc1.O(CC)CC
• Title of publication: Migratory insertion in N-heterocyclic carbene complexes of palladium; an experimental and DFT study
• Authors of publication: Danopoulos, Andreas A.; Tsoureas, Nikolaos; Green, Jennifer C.; Hursthouse, Michael B.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 756 - 757
• a: 8.6592 ± 0.0001 Å
• b: 21.2788 ± 0.0003 Å
• c: 21.3929 ± 0.0004 Å
• α: 90°
• β: 93.578 ± 0.001°
• γ: 90°
• Cell volume: 3934.12 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No