Information card for entry 7717622

Structure parameters

• Formula: C18 H18 Br Fe N O2 S
• Calculated formula: C18 H18 Br Fe N O2 S
• Title of publication: Pd-catalysed C-H bond functionalisation route to 1,2-dihydroferroceno[<i>c</i>]isoquinoline and its annellated derivatives and the reactivity of these compounds.
• Authors of publication: Varmužová, Věra; Císařová, Ivana; Schulz, Jiří; Kalíková, Květa; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1495 - 1503
• a: 23.8457 ± 0.001 Å
• b: 11.9269 ± 0.0005 Å
• c: 12.1075 ± 0.0005 Å
• α: 90°
• β: 94.159 ± 0.002°
• γ: 90°
• Cell volume: 3434.4 ± 0.2 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: 0.0199
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No