Information card for entry 7219709

Structure parameters

• Chemical name: 4-Ferrocenyl-3-phenyl-1-(2,4,6-trimethylphenyl) tetrahydropyrimidin-2(1H)-one
• Formula: C29 H30 Fe N2 O
• Calculated formula: C29 H30 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1N(C(=O)N(CC1)c1c(cc(cc1C)C)C)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis of ferrocene-containing six-membered cyclic ureas via α-ferrocenyl carbocations
• Authors of publication: Minic, Aleksandra; Stevanovic, Dragana; Damljanovic, Ivan; Pejovic, Anka; Vukicevic, Mirjana; Bogdanovic, Goran A.; Radulović, Niko S; Vukicevic, Rastko D.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.9564 ± 0.0004 Å
• b: 11.9843 ± 0.0005 Å
• c: 22.8058 ± 0.001 Å
• α: 79.735 ± 0.004°
• β: 88.568 ± 0.004°
• γ: 89.935 ± 0.004°
• Cell volume: 2407.94 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1426
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No