Information card for entry 7717616

Structure parameters

• Formula: C22 H19 Fe N O2 S
• Calculated formula: C22 H19 Fe N O2 S
• Title of publication: Pd-catalysed C–H bond functionalisation route to 1,2-dihydroferroceno[c]isoquinoline and its annellated derivatives and the reactivity of these compounds
• Authors of publication: Varmuzova, Vera; Cisarova, Ivana; Schulz, Jiří; Kalíková, Květa; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 8.3913 ± 0.0008 Å
• b: 14.5589 ± 0.0012 Å
• c: 16.3593 ± 0.0017 Å
• α: 67.187 ± 0.007°
• β: 88.963 ± 0.007°
• γ: 73.568 ± 0.007°
• Cell volume: 1757.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1685
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No