Information card for entry 7005657

Structure parameters

• Formula: C42 H34 Cl2 N4 O8 P2 Pd
• Calculated formula: C42 H34 Cl2 N4 O8 P2 Pd
• SMILES: [Pd]12([n]3[nH]ccc3c3ccccc3[P]1(c1ccccc1)c1ccccc1)[n]1[nH]ccc1c1ccccc1[P]2(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 13.8787 ± 0.0011 Å
• b: 18.264 ± 0.002 Å
• c: 31.816 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8064.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No