Information card for entry 7054629

Structure parameters

• Formula: C17 H24 N4 O4 Pd
• Calculated formula: C17 H24 N4 O4 Pd
• SMILES: c12cc(c(cc1N1[Pd]34N2C(=O)C[N]4(CCC[N]3(CC1=O)C)C)OC)OC
• Title of publication: Pd(ii) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
• Authors of publication: Kumar, Sushil; Jha, Rajeev Ranjan; Yadav, Sunil; Gupta, Rajeev
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 2042
• a: 10.4774 ± 0.0004 Å
• b: 10.9664 ± 0.0003 Å
• c: 16.1533 ± 0.0006 Å
• α: 90°
• β: 99.73 ± 0.003°
• γ: 90°
• Cell volume: 1829.31 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No