Information card for entry 7012105

Structure parameters

• Chemical name: (eta-3-dimethylallyl)[eta-2-{N,N-(diphenylphosphino) (phenyl, 3,5-dimethylpyrazolylphosphino) (S)-1-phenylethylamine}-kappa-P,N] palladium(II)hexafluorophosphate
• Formula: C36 H40 F6 N3 P3 Pd
• Calculated formula: C36 H40 F6 N3 P3 Pd
• SMILES: [Pd]123([P](N(P(n4[n]1c(C)cc4C)c1ccccc1)[C@@H](C)c1ccccc1)(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: 9.474 ± 0.004 Å
• b: 19.627 ± 0.004 Å
• c: 19.837 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3689 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαlpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No