Information card for entry 8105716

Structure parameters

• Formula: C23 H18 Fe O
• Calculated formula: C23 H18 Fe O
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)/C=C/c1cccc6c1cccc6)[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: The crystal structure of (E)-1-ferrocenyl-3-(naphthalen-1-yl)prop-2-en-1-one, C23H18FeO
• Authors of publication: Zhang, Jingxiao; Gao, Fengge; Qi, Linyue; Yin, Xia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 433 - 435
• a: 28.3217 ± 0.0011 Å
• b: 5.7477 ± 0.0002 Å
• c: 10.3071 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.84 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No