Information card for entry 7714160

Structure parameters

• Formula: C40 H40 B Cl4 F4 Fe N2 P Pd
• Calculated formula: C40 H40 B Cl4 F4 Fe N2 P Pd
• SMILES: [Pd]1(=C(N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)C)c2c(cccc2)C[N]1(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
• 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: 19.1161 ± 0.0007 Å
• b: 11.5322 ± 0.0004 Å
• c: 20.5774 ± 0.0008 Å
• α: 90°
• β: 116.782 ± 0.001°
• γ: 90°
• Cell volume: 4049.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No