Information card for entry 7053138

Structure parameters

• Formula: C18 H14 Fe N2 S
• Calculated formula: C18 H14 Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nc2c(c(=S)[nH]1)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: 14.1216 ± 0.0004 Å
• b: 8.5142 ± 0.0002 Å
• c: 13.7245 ± 0.0004 Å
• α: 90°
• β: 115.626 ± 0.001°
• γ: 90°
• Cell volume: 1487.84 ± 0.07 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: 0.0238
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No