Information card for entry 2207941

Structure parameters

• Chemical name: 1-(2,5-Dimethoxyphenyl)-3-ferrocenyl-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one
• Formula: C23 H21 Fe N3 O3
• Calculated formula: C23 H21 Fe N3 O3
• SMILES: [Fe]12345678([c]9(\C=C(/n%10ncnc%10)C(=O)c%10cc(OC)ccc%10OC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-(2,5-Dimethoxyphenyl)-3-ferrocenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Liu, Jian-Bing; Dai, Hong; Li, Li-Chun; Tao, Wei-Feng; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m24 - m25
• a: 7.292 ± 0.002 Å
• b: 20.226 ± 0.005 Å
• c: 13.956 ± 0.004 Å
• α: 90°
• β: 93.669 ± 0.005°
• γ: 90°
• Cell volume: 2054.1 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes