Information card for entry 7053141

Structure parameters

• Formula: C18 H13 Fe N O S
• Calculated formula: C18 H13 Fe N O S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1sc(=O)c2c(n1)cccc2)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis, molecular structure, electrochemistry and DFT study of a ferrocenyl-substituted 4-quinazolinone and related heterocycles
• Authors of publication: Tauchman, Jiří; Hladíková, Kateřina; Uhlík, Filip; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 7
• Pages of publication: 2019
• a: 13.1577 ± 0.0014 Å
• b: 8.6907 ± 0.0009 Å
• c: 13.8343 ± 0.0016 Å
• α: 90°
• β: 114.783 ± 0.003°
• γ: 90°
• Cell volume: 1436.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No