Information card for entry 2207015

Structure parameters

• Chemical name: 1-[(Z)-3-Ferrocenyl-1-(4-fluorophenyl)-1-methoxyprop-2-en-2-yl]- 1H-1,2,4-triazole
• Formula: C22 H20 F Fe N3 O
• Calculated formula: C22 H20 F Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=C(/n1ncnc1)C(OC)c1ccc(F)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-[(<i>Z</i>)-3-Ferrocenyl-1-(4-fluorophenyl)-1-methoxyprop-2-en-2-yl]-1<i>H</i>-1,2,4-triazole
• 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: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2166 - m2168
• a: 10.116 ± 0.002 Å
• b: 11.045 ± 0.003 Å
• c: 11.239 ± 0.003 Å
• α: 100.554 ± 0.004°
• β: 110.267 ± 0.004°
• γ: 115.736 ± 0.004°
• Cell volume: 975 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes