Information card for entry 7008725

Structure parameters

• Formula: C60 H50 Cl14 N4 O2 P2 Pd
• Calculated formula: C60 H50 Cl14 N4 O2 P2 Pd
• SMILES: [Pd]([N]1=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1)C)([N]1=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1)C)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Can weak interactions modify the binding properties of a strong nitrogen donor? Unusual N-coordination of a phosphoranylidene-substituted pyrazolone unit towards palladium(II) centres: an experimental and theoretical study.
• Authors of publication: Mota, Antonio J.; Dedieu, Alain; Kuhn, Pierre; Matt, Dominique; Welter, Richard; Neuburger, Markus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 19
• Pages of publication: 3155 - 3160
• a: 10.486 ± 0.0004 Å
• b: 11.135 ± 0.0005 Å
• c: 18.487 ± 0.0008 Å
• α: 76.56 ± 0.05°
• β: 87.92 ± 0.05°
• γ: 67.8 ± 0.05°
• Cell volume: 1940.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No