Information card for entry 2206754

Structure parameters

• Chemical name: [2-(4-nitrophenoxyl)-2-(1H-1,2,4-triazol-1-yl)acetyl]ferrocene
• Formula: C20 H16 Fe N4 O4
• Calculated formula: C20 H16 Fe N4 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C(n1ncnc1)Oc1ccc(N(=O)=O)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: [2-(4-Nitrophenoxyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)acetyl]ferrocene
• Authors of publication: Shao, Ling; Hu, Yan; Tao, Wei-Feng; Jin, Zhong; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1837 - m1839
• a: 9.863 ± 0.002 Å
• b: 10.081 ± 0.002 Å
• c: 10.731 ± 0.003 Å
• α: 98.839 ± 0.006°
• β: 95.787 ± 0.005°
• γ: 114.928 ± 0.007°
• Cell volume: 939.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes