Information card for entry 7053143

Structure parameters

• Formula: C23 H25 Fe N5 O2
• Calculated formula: C23 H25 Fe N5 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)Nc1c(cccc1)C(=O)N=N=C1N(CCN1C)C)C1[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: 11.9743 ± 0.0003 Å
• b: 12.3974 ± 0.0003 Å
• c: 14.2253 ± 0.0003 Å
• α: 90°
• β: 92.713 ± 0.001°
• γ: 90°
• Cell volume: 2109.38 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No