Information card for entry 7019509

Structure parameters

• Formula: C25 H30 Br2 Cl3 I N4 Pd
• Calculated formula: C25 H30 Br2 Cl3 I N4 Pd
• SMILES: [Pd](Br)(Br)([n]1n(c(c(I)c1C)C)c1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C.ClC(Cl)Cl
• 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: 11.741 ± 0.002 Å
• b: 15.964 ± 0.003 Å
• c: 16.643 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3119.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No