Information card for entry 4069460

Structure parameters

• Formula: C26 H24 Fe N O3 P S
• Calculated formula: C26 H24 Fe N O3 P S
• SMILES: [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)NCC(=O)OC
• Title of publication: Phosphinoferrocenyl Carboxamides Bearing Glycine Pendant Groups: Synthesis, Palladium(II) Complexes, and Catalytic Use in Polar and Aqueous Reaction Media
• Authors of publication: Tauchman, Jiří; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 11
• Pages of publication: 3288
• a: 8.7237 ± 0.0001 Å
• b: 14.2178 ± 0.0002 Å
• c: 19.2276 ± 0.0003 Å
• α: 90°
• β: 91.3849 ± 0.0009°
• γ: 90°
• Cell volume: 2384.14 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No