Information card for entry 7019507

Structure parameters

• Formula: C24 H30 Br2 N4 O Pd
• Calculated formula: C24 H30 Br2 N4 O Pd
• SMILES: [Pd](Br)(Br)([n]1n(c(OC)cc1C)c1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C
• Title of publication: Correlation of spectroscopically determined ligand donor strength and nucleophilicity of substituted pyrazoles.
• Authors of publication: Bernhammer, Jan Christopher; Huynh, Han Vinh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 28
• Pages of publication: 8600 - 8608
• a: 9.0465 ± 0.0006 Å
• b: 16.5328 ± 0.001 Å
• c: 35.937 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5374.9 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No