Information card for entry 7041239

Structure parameters

• Chemical name: <i>cis</i>-Dichlorido(5-(diphenylphosphanyl)-1-{[5-diphenylphosphanyl-1H-1,2,4-triazol-1-yl]methyl}-1H-1,2,4-triazole-κ^2^<i>P,P'</i>)palladium(II)
• Formula: C29 H24 Cl2 N6 P2 Pd
• Calculated formula: C29 H24 Cl2 N6 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2ccccc2)(c2ccccc2)c2ncnn2Cn2ncnc2[P]1(c1ccccc1)c1ccccc1
• Title of publication: Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II), Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
• Authors of publication: Bhat, Sajad A.; Pandey, Madhusudan K.; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 227 - 241
• a: 9.9501 ± 0.0003 Å
• b: 24.6633 ± 0.0009 Å
• c: 11.4922 ± 0.0004 Å
• α: 90°
• β: 98.431 ± 0.0016°
• γ: 90°
• Cell volume: 2789.73 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No