Information card for entry 1564162

Structure parameters

• Formula: C24 H26 Fe N2 S
• Calculated formula: C24 H26 Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(N1C(=S)N(c2c(cc(cc2C)C)C)C=C1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.3883 ± 0.0005 Å
• b: 12.1643 ± 0.0008 Å
• c: 13.4322 ± 0.0009 Å
• α: 63.974 ± 0.005°
• β: 74.63 ± 0.005°
• γ: 78.015 ± 0.004°
• Cell volume: 1040.15 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No