Information card for entry 1564161

Structure parameters

• Formula: C36 H40 Cl2 Fe N4 Pd
• Calculated formula: C36 H40 Cl2 Fe N4 Pd
• SMILES: [Pd](Cl)(Cl)([n]1cn(c2c(cc(cc2C)C)C)cc1)=C1N(c2c(cc(cc2C)C)C)C=CN1C(C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Synthesis of ferrocenyl imidazolium salts and their novel PEPPSI-type N-heterocyclic carbene (NHC) palladium complexes
• Authors of publication: Yenisarı, Betül; Fırıncı, Rukiye; Özdemir, Namık; Günay, M. Emin
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119792
• a: 19.6604 ± 0.0011 Å
• b: 8.7608 ± 0.0003 Å
• c: 20.8479 ± 0.0011 Å
• α: 90°
• β: 100.266 ± 0.004°
• γ: 90°
• Cell volume: 3533.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1663
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No