Information card for entry 7016399

Structure parameters

• Formula: C16 H15 Br N2 O4 Pd
• Calculated formula: C16 H15 Br N2 O4 Pd
• SMILES: [Pd]12([n]3c(oc(OCC)c3)c3c2c(c2oc(OCC)c[n]12)ccc3)Br
• 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: 7.5601 ± 0.0008 Å
• b: 9.3101 ± 0.0006 Å
• c: 24.686 ± 0.003 Å
• α: 90°
• β: 90.828 ± 0.012°
• γ: 90°
• Cell volume: 1737.3 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No