Information card for entry 7002042

Structure parameters

• Formula: C23 H36 Cl N3 O3 Pd
• Calculated formula: C23 H36 Cl N3 O3 Pd
• SMILES: [Pd](Cl)([NH]1CCOCC1)(=C1N(C=CN1C(C)(C)C)C(C)(C)C)c1ccc(cc1)C(=O)OC
• Title of publication: Synthetic and structural studies on amine coordination to Pd-N-heterocyclic carbene complexes
• Authors of publication: de K. Lewis, Alexandra K.; Caddick, Stephen; Esposito, Oriana; Cloke, F. Geoffrey N.; Hitchcock, Peter B.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7094
• a: 13.401 ± 0.0016 Å
• b: 13.4541 ± 0.001 Å
• c: 14.9057 ± 0.0018 Å
• α: 90°
• β: 111.894 ± 0.004°
• γ: 90°
• Cell volume: 2493.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No