Information card for entry 7005660

Structure parameters

• Formula: C46 H38 Cl14 N4 O2 P2 Pd
• Calculated formula: C46 H38 Cl14 N4 O2 P2 Pd
• SMILES: c1(ccccc1)P(=O)(c1c(cccc1)c1[nH][n]([Pd](Cl)([n]2[nH]c(c3c(P(=O)(c4ccccc4)c4ccccc4)cccc3)cc2)Cl)cc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Variable coordination behaviour of pyrazole-containing N,P and N,P(O) ligands towards palladium(II).
• Authors of publication: Kealey, Steven; Long, Nicholas J.; Miller, Philip W.; White, Andrew J. P.; Hitchcock, Peter B.; Gee, Antony
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2823 - 2832
• a: 10.1514 ± 0.0003 Å
• b: 11.8973 ± 0.0003 Å
• c: 12.9736 ± 0.0003 Å
• α: 74.004 ± 0.001°
• β: 67.062 ± 0.001°
• γ: 77.013 ± 0.002°
• Cell volume: 1374.87 ± 0.06 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: 0.0471
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No