Information card for entry 7246052

Structure parameters

• Formula: C18 H14 Fe O3
• Calculated formula: C18 H14 Fe O3
• SMILES: [Fe]12345678([c]9%10[c]1([cH]3[cH]7[cH]89)c1c(OC)cccc1OC%10=O)[cH]1[cH]5[cH]2[cH]6[cH]41
• Title of publication: Rhodium(ii)-catalyzed C–H carboxylation of ferrocenes with CO2
• Authors of publication: Lv, Hong; Wang, Xinchao; Hao, Yanzhao; Ma, Chao; Li, Shangda; Li, Gang; Zhang, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 554 - 559
• a: 10.4854 ± 0.0004 Å
• b: 11.7036 ± 0.0004 Å
• c: 12.3518 ± 0.0004 Å
• α: 72.325 ± 0.003°
• β: 79.087 ± 0.003°
• γ: 75.017 ± 0.003°
• Cell volume: 1384.97 ± 0.09 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No