Information card for entry 2232406

Structure parameters

• Chemical name: 1,1'-Bis(1-acetyl-5-methyl-1<i>H</i>-pyrazol-3-yl)ferrocene
• Formula: C22 H22 Fe N4 O2
• Calculated formula: C22 H22 Fe N4 O2
• Title of publication: 1,1'-Bis(1-acetyl-5-methyl-1<i>H</i>-pyrazol-3-yl)ferrocene
• Authors of publication: Zhu, Bei-Bei; Shi, Yao-Cheng; Shen, Wen-Bin; Li, Qian-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1533
• a: 10.9021 ± 0.0019 Å
• b: 12.7992 ± 0.0016 Å
• c: 27.9421 ± 0.0014 Å
• α: 90°
• β: 90.492 ± 0.016°
• γ: 90°
• Cell volume: 3898.8 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1574
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes