Information card for entry 7038431

Structure parameters

• Formula: C50 H68 Cl N2 P Pd
• Calculated formula: C50 H68 Cl N2 P Pd
• SMILES: [Pd]12(Cl)([P](C=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)(C(C)C)C(C)C)C[CH]1=[CH]2c1ccccc1.c1(ccccc1)C
• Title of publication: Structurally versatile phosphine and amine donors constructed from N-heterocyclic olefin units.
• Authors of publication: Paisley, Nathan R.; Lui, Melanie W.; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9860 - 9870
• a: 10.3535 ± 0.0003 Å
• b: 12.5649 ± 0.0004 Å
• c: 18.9321 ± 0.0006 Å
• α: 72.828 ± 0.002°
• β: 78.6634 ± 0.0019°
• γ: 89.231 ± 0.002°
• Cell volume: 2304.57 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No