Information card for entry 4084160

Structure parameters

• Formula: C38.5 H45 Cl Fe N3 O3.5 P Pd
• Calculated formula: C36 H39 Cl Fe N3 O2 P Pd
• SMILES: [Pd]1(c2c(cccc2)C[N]1(C)C)([P]([c]12[cH]3[Fe]4567891([c]1([cH]7[cH]6[cH]5[cH]41)C(=O)NCCNC(=O)C)[cH]2[cH]8[cH]39)(c1ccccc1)c1ccccc1)Cl
• 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: 10.8251 ± 0.0003 Å
• b: 35.6384 ± 0.0009 Å
• c: 9.8847 ± 0.0003 Å
• α: 90°
• β: 93.641 ± 0.001°
• γ: 90°
• Cell volume: 3805.71 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0787
• 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