Information card for entry 7714156

Structure parameters

• Formula: C38 H36 B Cl F4 Fe N P Pd S
• Calculated formula: C38 H36 B Cl F4 Fe N P Pd S
• SMILES: [Pd]1(=C(N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)C)c2c(cccc2)C[S]1C)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Synthesis and reactivity of Pd(II) imidoyl complexes obtained by insertion of isocyanoferrocene into the Pd-C bonds of orthopalladated precursors
• Authors of publication: Franc, Michal; Vosahlo, Petr; Schulz, Jiří; Cisarova, Ivana; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 18.3903 ± 0.0007 Å
• b: 17.3243 ± 0.0009 Å
• c: 21.8453 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6959.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 10
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No