Information card for entry 7717619

Structure parameters

• Formula: C26 H22 Br Fe N O2 S
• Calculated formula: C26 H22 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: 12.6893 ± 0.0005 Å
• b: 16.3022 ± 0.0006 Å
• c: 11.2724 ± 0.0005 Å
• α: 90°
• β: 112.868 ± 0.001°
• γ: 90°
• Cell volume: 2148.57 ± 0.15 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: 0.0326
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No