Information card for entry 7012107

Structure parameters

• Chemical name: (eta-3-dimethylallyl)[eta-2-{N,N-(diphenylthiophosphinyl) (phenyl, 3,5-dimethylpyrazolylphosphino)isopropyl amine} -kappa-P,S]palladium(II)hexafluorophosphate
• Formula: C31 H38 F6 N3 P3 Pd S
• Calculated formula: C31 H38 F6 N3 P3 Pd S
• SMILES: [Pd]123([S]=P(N([P]1(n1nc(cc1C)C)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1)[CH](C)=[CH]2C3C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Palladium(ii) allyl complexes of chiral diphosphazane ligands: ambident coordination behaviour and stereodynamic studies in solutionOrganometallic chemistry of diphosphazanes. Part 17.11g.Electronic supplementary information (ESI) available: NMR and crystallographic data, stereodynamic behaviour schemes. See http://www.rsc.org/suppdata/dt/b2/b207447h/
• Authors of publication: Mandal, Swadhin K.; Nagana Gowda, G. A.; Krishnamurthy, Setharampattu S.; Nethaji, Munirathinam
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 1016
• a: 9.836 ± 0.005 Å
• b: 10.758 ± 0.002 Å
• c: 33.86 ± 0.009 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 3556 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαlpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No