Information card for entry 4071585

Structure parameters

• Formula: C51 H44 Fe2 O2
• Calculated formula: C51 H44 Fe2 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C(=O)C2=CC(=C/C2=C(\c2ccc([c]34[Fe]9%10%11%12%13%14%15([cH]3[cH]9[cH]%10[cH]4%11)[cH]3[cH]%12[cH]%13[cH]%14[cH]%153)cc2)O)C2(CCCCC2)c2ccccc2)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: A New Approach for Ferrocenyl-Cyclopentenone and Ferrocenyl-Cyclopentenedione Compound Synthesis
• Authors of publication: Li, Jie; Ma, Jian-Ping; Liu, Fengling; Wu, Xiang-Wen; Dong, Yu-Bin; Huang, Ru-Qi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5446
• a: 10.14 ± 0.002 Å
• b: 15.103 ± 0.004 Å
• c: 15.293 ± 0.004 Å
• α: 117.633 ± 0.004°
• β: 91.536 ± 0.005°
• γ: 108.432 ± 0.004°
• Cell volume: 1926.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1621
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No