Information card for entry 7051135

Structure parameters

• Formula: C9 H9 Cl N4 O Pd
• Calculated formula: C9 H9 Cl N4 O Pd
• SMILES: [Pd]1(Cl)([n]2c(nccc2)[n]2[n]1ccc2)C(=O)C
• Title of publication: New complexes with pyrazole-containing ligands and different metallic centres. Comparative study of their fluxional behaviour involving M‒N bond rupture
• Authors of publication: José Elguero; Ana Guerrero; Felipe Gómez de la Torre; Antonio de la Hoz; Félix A. Jalón; Blanca R. Manzano; Ana Rodríguez
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1050 - 1060
• a: 7.729 ± 0.008 Å
• b: 10.712 ± 0.002 Å
• c: 13.985 ± 0.004 Å
• α: 90°
• β: 101.65 ± 0.04°
• γ: 90°
• Cell volume: 1134 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No