Information card for entry 4084154

Structure parameters

• Formula: C27 H30 Fe N3 O3 P
• Calculated formula: C27 H30 Fe N3 O3 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCCNC(=O)N)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.CO
• Title of publication: Synthesis, Structural Characterization, and Catalytic Evaluation of Phosphinoferrocene Ligands Bearing Extended Urea-Amide Substituents
• Authors of publication: Solařová, Hana; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4131
• a: 9.5194 ± 0.0003 Å
• b: 13.6748 ± 0.0005 Å
• c: 20.054 ± 0.0008 Å
• α: 102.161 ± 0.002°
• β: 90.263 ± 0.002°
• γ: 97.168 ± 0.002°
• Cell volume: 2530.74 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No