Information card for entry 4085824

Structure parameters

• Formula: C30 H27 Fe N2 P S
• Calculated formula: C30 H27 Fe N2 P S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNC(=S)Nc1ccccc1)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1942
• a: 21.325 ± 0.004 Å
• b: 9.6896 ± 0.0018 Å
• c: 12.556 ± 0.003 Å
• α: 90°
• β: 97.847 ± 0.008°
• γ: 90°
• Cell volume: 2570.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No