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Information card for entry 7053139
Preview
Coordinates | 7053139.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H13 Fe N O2 |
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Calculated formula | C18 H13 Fe N O2 |
SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1nc2c(c(=O)o1)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 | 10.3361 ± 0.0003 Å |
b | 7.9197 ± 0.0002 Å |
c | 17.1157 ± 0.0005 Å |
α | 90° |
β | 98.984 ± 0.001° |
γ | 90° |
Cell volume | 1383.88 ± 0.07 Å3 |
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 | 0.0287 |
Residual factor for significantly intense reflections | 0.024 |
Weighted residual factors for significantly intense reflections | 0.0602 |
Weighted residual factors for all reflections included in the refinement | 0.0624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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