Information card for entry 8105719

Structure parameters

• Formula: C21 H18 Fe O
• Calculated formula: C21 H18 Fe O
• SMILES: c1(ccccc1)/C=C/C=C/C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[cH]6[cH]8[cH]12
• Title of publication: The crystal structure of (2E,4E)-1-ferrocenyl-5-phenylpenta-2,4-dien-1-one, C21H18FeO
• Authors of publication: Zhang, Jingxiao; Huang, Xuezhen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 445 - 447
• a: 5.8577 ± 0.0003 Å
• b: 11.216 ± 0.0005 Å
• c: 24.1507 ± 0.0011 Å
• α: 90°
• β: 92.803 ± 0.002°
• γ: 90°
• Cell volume: 1584.8 ± 0.13 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No