Information card for entry 8103370

Structure parameters

• Formula: C20 H17 Fe N3
• Calculated formula: C20 H17 Fe N3
• Title of publication: Crystal structure of N-(6-ferrocenylpyrimidin-4-yl)phenylamine, Fe(C5H5)(C15H12N3)
• Authors of publication: Su-Zhen Bai; Xin-Hua Lou; Lu-Meng Duan; Zhen Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 179
• a: 13.4045 ± 0.0014 Å
• b: 20.349 ± 0.002 Å
• c: 12.0946 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3299 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No