Information card for entry 7008713

Structure parameters

• Formula: C49 H62 Cl N2 O4 P Pd
• Calculated formula: C49 H62 Cl N2 O4 P Pd
• SMILES: Cl[Pd]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c2c(cccc2)O[P]1(Oc1ccccc1)Oc1ccccc1.C(C)OCC
• Title of publication: N-Heterocyclic carbene adducts of orthopalladated triarylphosphite complexes.
• Authors of publication: Bedford, Robin B.; Betham, Michael; Blake, Michael E.; Frost, Robert M.; Horton, Peter N.; Hursthouse, Michael B.; López-Nicolás, Rosa-María
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 16
• Pages of publication: 2774 - 2779
• a: 12.9666 ± 0.001 Å
• b: 17.766 ± 0.002 Å
• c: 39.401 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9076.6 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No