Information card for entry 7109698

Structure parameters

• Formula: C28 H29 Br N2 O2 Pd
• Calculated formula: C28 H29 Br N2 O2 Pd
• SMILES: [Pd]1([NH2]CCc2c(c3c(c4c1cccc4)cccc3)cc(c(c2)OC)OC)([n]1ccc(cc1)C)Br
• Title of publication: Benzyne-benzyne-RNC or CO triple sequential insertion into the Pd-C bond: synthesis of ten-membered N-heterocycles through stable ten- and eleven-membered palladacycles
• Authors of publication: Maria-Jose Oliva-Madrid; Isabel Saura-Llamas; Delia Bautista; Jose Vicente
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7997
• a: 29.001 ± 0.002 Å
• b: 9.2274 ± 0.0007 Å
• c: 19.9745 ± 0.0016 Å
• α: 90°
• β: 102.373 ± 0.007°
• γ: 90°
• Cell volume: 5221.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No