Information card for entry 1515212

Structure parameters

• Formula: C50 H55 N5 O12 Pd2
• Calculated formula: C50 H55 N5 O12 Pd2
• SMILES: c1cc2cc(c(cc2c2Cc3c(cc(c(c3)OC)OC)[Pd]3([n]12)[O]=C(C)O[Pd]1(c2c(Cc4c5c(cc[n]14)cc(c(c5)OC)OC)cc(c(c2)OC)OC)[O]=C(C)O3)OC)OC.C(#N)C.C(#N)C.C(#N)C
• 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: 11.125 ± 0.0017 Å
• b: 15.392 ± 0.002 Å
• c: 15.758 ± 0.002 Å
• α: 74.695 ± 0.003°
• β: 77.903 ± 0.003°
• γ: 70.463 ± 0.003°
• Cell volume: 2430.9 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No