Information card for entry 4081487

Structure parameters

• Chemical name: trans-dichlorido-{1-(diphenylphosphino-kP)-1'- [(2-(dimethylamino-kN)ethyl)carbamoyl]ferrocene}palladium(II)
• Formula: C27 H29 Cl2 Fe N2 O P Pd
• Calculated formula: C27 H29 Cl2 Fe N2 O P Pd
• SMILES: [Pd]1([P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)C(=O)NCC[N]1(C)C)(c1ccccc1)c1ccccc1)(Cl)Cl
• 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: 10.7203 ± 0.0002 Å
• b: 19.6344 ± 0.0004 Å
• c: 12.5021 ± 0.0002 Å
• α: 90°
• β: 98.402 ± 0.001°
• γ: 90°
• Cell volume: 2603.28 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No