Information card for entry 2210343

Structure parameters

• Chemical name: 3-Ferrocenyl-5-methyl-1H-pyrazole
• Formula: C14 H14 Fe N2
• Calculated formula: C14 H14 Fe N2
• SMILES: [Fe]12345678([c]9(c%10n[nH]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: 3-Ferrocenyl-5-methyl-1<i>H</i>-pyrazole
• Authors of publication: Yao-Cheng Shi; Bei-Bei Zhu; Chun-Xia Sui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2389 - m2391
• a: 11.533 ± 0.002 Å
• b: 13.375 ± 0.003 Å
• c: 17.109 ± 0.003 Å
• α: 70.99 ± 0.03°
• β: 78.5 ± 0.03°
• γ: 86.16 ± 0.03°
• Cell volume: 2445.1 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes