Information card for entry 7012104

Structure parameters

• Chemical name: (eta-3-allyl)[eta-2-{N,N-(diphenylphosphino) (phenyl, 3,5-dimethylpyrazolylphosphino) (S)-1-phenylethylamine}-kappa-P,N] palladium(II)hexafluorophosphate
• Formula: C35.5 H39 F6 N3 O0.5 P3 Pd
• Calculated formula: C35.5 H39 F6 N3 O0.5 P3 Pd
• SMILES: [Pd]123([P](N(P(n4[n]1c(C)cc4C)c1ccccc1)[C@@H](C)c1ccccc1)(c1ccccc1)c1ccccc1)C[CH]2=[CH2]3.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 9.2253 ± 0.0002 Å
• b: 37.0328 ± 0.0009 Å
• c: 10.9457 ± 0.0002 Å
• α: 90°
• β: 90.565 ± 0.001°
• γ: 90°
• Cell volume: 3739.29 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαlpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No