Information card for entry 4064449

Structure parameters

• Formula: C15 H13 Br3 N2 O Pd
• Calculated formula: C15 H13 Br3 N2 O Pd
• SMILES: C(#[O])[Pd](Br)(Br)Br.c1(ccc2ccc3ccc(C)[nH+]c3c2n1)C
• Title of publication: Mapping Palladium Reduction by Carbon Monoxide in a Catalytically Relevant System. A Novel Palladium(I) Dimer
• Authors of publication: Ragaini, Fabio; Larici, Heros; Rimoldi, Martino; Caselli, Alessandro; Ferretti, Francesco; Macchi, Piero; Casati, Nicola
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2385
• a: 7.4271 ± 0.00009 Å
• b: 9.22165 ± 0.00011 Å
• c: 13.51842 ± 0.00015 Å
• α: 83.7462 ± 0.0006°
• β: 76.1436 ± 0.00006°
• γ: 71.5485 ± 0.0006°
• Cell volume: 852.17 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0575
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No