Information card for entry 2015704

Structure parameters

• Chemical name: 1-Acetyl-3-ferrocenyl-5-methyl-1H-pyrazole
• Formula: C16 H16 Fe N2 O
• Calculated formula: C16 H16 Fe N2 O
• SMILES: [Fe]12345678([c]9(c%10nn(C(=O)C)c(C)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 1-Acetyl-3-ferrocenyl-5-methyl-1<i>H</i>-pyrazole and 1-acetyl-5-ferrocenyl-3-(2-pyridyl)-1<i>H</i>-pyrazole
• Authors of publication: Yao-Cheng Shi; Bei-Bei Zhu; Chun-Xia Sui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m577 - m580
• a: 11.8781 ± 0.0018 Å
• b: 7.2993 ± 0.001 Å
• c: 16.088 ± 0.002 Å
• α: 90°
• β: 96.353 ± 0.005°
• γ: 90°
• Cell volume: 1386.3 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0371
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes