Information card for entry 7016400

Structure parameters

• Formula: C16 H13 Br N2 O5 Pd
• Calculated formula: C16 H13 Br N2 O5 Pd
• SMILES: [Pd]12(Br)[n]3c(occ3C(=O)OC)c3c2c(ccc3)c2oc(OCC)c[n]12
• Title of publication: Palladium(ii)- and platinum(ii)phenyl-2,6-bis(oxazole) pincer complexes: Syntheses, crystal structures, and photophysical properties.
• Authors of publication: Xu, Gang; Luo, Qunli; Eibauer, Stefan; Rausch, Andreas F.; Stempfhuber, Sabine; Zabel, Manfred; Yersin, Hartmut; Reiser, Oliver
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8800 - 8806
• a: 9.6564 ± 0.0011 Å
• b: 10.061 ± 0.0012 Å
• c: 10.5897 ± 0.0012 Å
• α: 107.986 ± 0.013°
• β: 112.136 ± 0.012°
• γ: 100.062 ± 0.013°
• Cell volume: 855.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No