Information card for entry 7053140

Structure parameters

• Formula: C18 H13 Fe N S2
• Calculated formula: C18 H13 Fe N S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1sc(=S)c2c(n1)cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.3774 ± 0.0003 Å
• b: 9.9499 ± 0.0004 Å
• c: 10.566 ± 0.0004 Å
• α: 87.451 ± 0.001°
• β: 79.77 ± 0.001°
• γ: 74.67 ± 0.001°
• Cell volume: 736.1 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No