Information card for entry 7706935

Structure parameters

• Formula: C23 H19 Fe O2 P
• Calculated formula: C23 H19 Fe O2 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)P(=O)(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 9.7147 ± 0.0003 Å
• b: 8.3983 ± 0.0002 Å
• c: 22.3979 ± 0.0007 Å
• α: 90°
• β: 91.87 ± 0.001°
• γ: 90°
• Cell volume: 1826.4 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No