Information card for entry 7005658

Structure parameters

• Formula: C22 H18 Cl3 N2 O P
• Calculated formula: C22 H18 Cl3 N2 O P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1c1n[nH]cc1.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: 9.9204 ± 0.0003 Å
• b: 10.2022 ± 0.0003 Å
• c: 11.5173 ± 0.0003 Å
• α: 71.592 ± 0.002°
• β: 78.246 ± 0.002°
• γ: 87.496 ± 0.001°
• Cell volume: 1082.56 ± 0.06 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: 0.0569
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No