Information card for entry 8105717

Structure parameters

• Formula: C22 H22 Fe O
• Calculated formula: C22 H22 Fe O
• Title of publication: The crystal structure of (E)-1-ferrocenyl-3-(4-isopropylphenyl)prop-2-en-1-one, C22H22FeO
• Authors of publication: Zhang, Jingxiao; Hu, Xiangjie; Liu, Xianghui; He, Yifan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 437 - 439
• a: 10.204 ± 0.003 Å
• b: 5.7956 ± 0.0016 Å
• c: 14.591 ± 0.004 Å
• α: 90°
• β: 97.876 ± 0.01°
• γ: 90°
• Cell volume: 854.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No