Information card for entry 1515207

Structure parameters

• Chemical name: Nitro-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline)(triphenylphosphine) palladium(II)
• Formula: C39 H37 Cl2 N2 O6 P Pd
• Calculated formula: C39 H37 Cl2 N2 O6 P Pd
• SMILES: c1cc2cc(c(cc2c2Cc3cc(c(cc3[Pd]([n]12)([P](c1ccccc1)(c1ccccc1)c1ccccc1)ON=O)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: 10.7245 ± 0.0005 Å
• b: 21.8948 ± 0.0015 Å
• c: 16.3488 ± 0.0008 Å
• α: 90°
• β: 105.251 ± 0.005°
• γ: 90°
• Cell volume: 3703.7 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No