Information card for entry 1515215

Structure parameters

• Formula: C12 H25 N3 O4 Pd
• Calculated formula: C12 H25 N3 O4 Pd
• SMILES: C1CCCC[NH]1[Pd]([NH]1CCCCC1)(N(=O)=O)OC(=O)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: 10.5351 ± 0.0007 Å
• b: 9.7782 ± 0.0006 Å
• c: 15.3104 ± 0.001 Å
• α: 90°
• β: 90.555 ± 0.001°
• γ: 90°
• Cell volume: 1577.12 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No