Information card for entry 7023517

Structure parameters

• Formula: C28 H23 Cl F2 N2 O3 Pd
• Calculated formula: C28 H23 Cl F2 N2 O3 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1cc(F)cc(F)c1)c1c3c2cccc3ccc1)c1cc(OC)c(OC)c(OC)c1)(Cl)C
• Title of publication: Catalyst activity or stability: the dilemma in Pd-catalyzed polyketone synthesis.
• Authors of publication: Amoroso, Francesco; Zangrando, Ennio; Carfagna, Carla; Müller, Christian; Vogt, Dieter; Hagar, Mohamed; Ragaini, Fabio; Milani, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14583 - 14602
• a: 14.707 ± 0.004 Å
• b: 14.627 ± 0.003 Å
• c: 12.192 ± 0.003 Å
• α: 90°
• β: 103.82 ± 0.03°
• γ: 90°
• Cell volume: 2546.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.129
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No