Information card for entry 4085822

Structure parameters

• Formula: C24 H23 Fe N2 O P
• Calculated formula: C24 H23 Fe N2 O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CNC(=O)N)[c]1([cH]8[cH]7[cH]6[cH]51)P(c1ccccc1)c1ccccc1
• 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: 9.2765 ± 0.0002 Å
• b: 16.6175 ± 0.0004 Å
• c: 26.6771 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4112.33 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No