Information card for entry 7717617

Structure parameters

• Formula: C22 H20 Br Fe N O2 S
• Calculated formula: C22 H20 Br 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: 11.9274 ± 0.0002 Å
• b: 15.8153 ± 0.0003 Å
• c: 11.2907 ± 0.0002 Å
• α: 90°
• β: 114.259 ± 0.001°
• γ: 90°
• Cell volume: 1941.76 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0183
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No