Information card for entry 4085821

Structure parameters

• Formula: C23 H23 Cl Fe N P
• Calculated formula: C23 H23 Cl Fe N P
• SMILES: [Cl-].[Fe]12345678([c]9([cH]1[CH]2[cH]3[cH]49)C[NH3+])[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: 24.4731 ± 0.0007 Å
• b: 6.0911 ± 0.0002 Å
• c: 27.5242 ± 0.0009 Å
• α: 90°
• β: 90.14 ± 0.001°
• γ: 90°
• Cell volume: 4103 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No