Information card for entry 1515214

Structure parameters

• Formula: C41 H40 Cl2 N O6 P Pd
• Calculated formula: C41 H40 Cl2 N O6 P Pd
• SMILES: c1cc2cc(c(cc2c2Cc3cc(c(cc3[Pd]([n]12)(OC(=O)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)OC)OC)OC)OC.C(Cl)Cl
• Title of publication: On the appearance of nitrite anion in [PdX(OAc)L2] and [Pd(X)(C^N)L] syntheses (X = OAc or NO2): photocrystallographic identification of metastable Pd(η1-ONO)(C^N)PPh3
• Authors of publication: Bajwa, Somia E.; Storr, Thomas E.; Hatcher, Lauren E.; Williams, Thomas J.; Baumann, Christoph G.; Whitwood, Adrian C.; Allan, David R.; Teat, Simon J.; Raithby, Paul R.; Fairlamb, Ian J. S.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1656
• a: 47.4181 ± 0.0014 Å
• b: 11.0136 ± 0.0003 Å
• c: 17.7382 ± 0.0006 Å
• α: 90°
• β: 107.608 ± 0.003°
• γ: 90°
• Cell volume: 8829.7 ± 0.5 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No