Information card for entry 4081489

Structure parameters

• Formula: C84 H90 Cl4 Fe2 N2 O4 P4 Pd2
• Calculated formula: C84 H90 Cl4 Fe2 N2 O4 P4 Pd2
• SMILES: [P]1([Pd](Cl)(Cl)[P](CCCNC(=O)[c]23[cH]4[cH]5[cH]6[cH]3[Fe]37892456[c]2([cH]3[cH]7[cH]8[cH]92)[P]([Pd]([P](CCCNC(=O)[c]23[cH]4[cH]5[cH]6[cH]3[Fe]37892456[c]21[cH]3[cH]7[cH]8[cH]92)(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC.CCOCC
• Title of publication: Synthesis, Coordination Properties, and Catalytic Use of Phosphinoferrocene Carboxamides Bearing Donor-Functionalized Amide Substituents
• Authors of publication: Štěpnička, Petr; Schneiderová, Barbora; Schulz, Jiří; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5754
• a: 11.4051 ± 0.0004 Å
• b: 12.2009 ± 0.0004 Å
• c: 15.6781 ± 0.0004 Å
• α: 74.657 ± 0.002°
• β: 78.227 ± 0.002°
• γ: 69.11 ± 0.001°
• Cell volume: 1950.97 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No