Information card for entry 7010270

Structure parameters

• Formula: C35 H38 Cl Fe N Pd
• Calculated formula: C35 H34 Cl Fe N Pd
• SMILES: [Pd]12(C(CC)=C(CC)[C@@]2(CC)[C@H](CC)c2ccccc2c2ccccc2[N]1=C[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)Cl.[Pd]12(C(CC)=C(CC)[C@]2(CC)[C@@H](CC)c2ccccc2c2ccccc2[N]1=C[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)Cl
• Title of publication: A comparative study of the reactivity of the σ(Pd‒Csp2, ferrocene) and σ(Pd‒Csp2, biphenyl) bonds in cyclopalladated complexes derived from [Fe(η5-C5H5)(η5-C5H4CHNC6H4C6H5-2)]
• Authors of publication: Benito, Mónica; López, Concepción; Morvan, Xavier; Solans, Xavier; Font-Bardía, Mercè
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 4470
• a: 34.337 ± 0.005 Å
• b: 34.337 ± 0.005 Å
• c: 11.335 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13364 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for all reflections: 0.958
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No