Information card for entry 1507287

Structure parameters

• Formula: C41 H50 Cl N3 Pd
• Calculated formula: C41 H50 Cl N3 Pd
• SMILES: [Pd]1(Cl)(c2ccccc2c2c([N]1(C)C)cccc2)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis, characterization, and catalytic activity of N-heterocyclic carbene (NHC) palladacycle complexes.
• Authors of publication: Viciu, Mihai S.; Kelly, 3rd, Roy A; Stevens, Edwin D.; Naud, Frédéric; Studer, Martin; Nolan, Steven P.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1479 - 1482
• a: 9.7883 ± 0.0007 Å
• b: 19.5135 ± 0.0013 Å
• c: 19.8075 ± 0.0013 Å
• α: 84.124 ± 0.001°
• β: 88.603 ± 0.001°
• γ: 79.462 ± 0.001°
• Cell volume: 3699.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No