Information card for entry 7706941

Structure parameters

• Formula: C37 H30 Fe O3 P2 Pd
• Calculated formula: C37 H30 Fe O3 P2 Pd
• SMILES: [Pd]12([c]34[Fe]56789%10%11([c]3([cH]7[cH]6[cH]45)C(=O)[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]9[cH]%10[cH]%111)[P](CC(=O)O2)(c1ccccc1)c1ccccc1
• Title of publication: Cyclopalladation of a ferrocene acylphosphine and the reactivity of the C-H activated products.
• Authors of publication: Vosáhlo, Petr; Schulz, Jiří; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 18
• Pages of publication: 6232 - 6244
• a: 8.9972 ± 0.0004 Å
• b: 38.285 ± 0.0016 Å
• c: 9.9331 ± 0.0004 Å
• α: 90°
• β: 116.703 ± 0.001°
• γ: 90°
• Cell volume: 3056.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No