Information card for entry 7706940

Structure parameters

• Formula: C28 H25 Fe O3 P Pd
• Calculated formula: C28 H25 Fe O3 P Pd
• SMILES: [Pd]12(OC(=CC(=[O]1)C)C)[P](C(=O)[c]13[Fe]456789%10([c]21[cH]4[cH]5[cH]36)[cH]1[cH]%10[cH]9[cH]8[cH]71)(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: 11.161 ± 0.002 Å
• b: 12.7449 ± 0.0019 Å
• c: 17.603 ± 0.003 Å
• α: 90°
• β: 104.674 ± 0.006°
• γ: 90°
• Cell volume: 2422.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No