Information card for entry 7706934

Structure parameters

• Formula: C48 H41 Cl Fe O P2 Pd
• Calculated formula: C41 H33 Cl Fe O P2 Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([c]2([cH]6[cH]5[cH]34)C(=O)[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)(Cl)[P](c1ccccc1)(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: 17.1059 ± 0.0007 Å
• b: 10.5682 ± 0.0004 Å
• c: 23.8749 ± 0.0008 Å
• α: 90°
• β: 106.82 ± 0.001°
• γ: 90°
• Cell volume: 4131.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No