Information card for entry 1515213

Structure parameters

• Formula: C42 H48 N8 O12 Pd
• Calculated formula: C42 H48 N8 O12 Pd
• SMILES: [Pd]([n]1ccc2cc(OC)c(OC)cc2c1Cc1[nH+]cc(OC)c(OC)c1)(N(=O)=O)([n]1ccc2cc(OC)c(OC)cc2c1Cc1[nH+]cc(OC)c(OC)c1)N(=O)=O.N#CC.N#CC
• 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: 8.435 ± 0.0006 Å
• b: 10.2678 ± 0.0005 Å
• c: 13.5105 ± 0.0007 Å
• α: 77.953 ± 0.004°
• β: 76.502 ± 0.005°
• γ: 72.666 ± 0.005°
• Cell volume: 1073.86 ± 0.11 ų
• Cell temperature: 109.9 K
• Ambient diffraction temperature: 109.9 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: 0.0399
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No