Information card for entry 4071584

Structure parameters

• Formula: C39 H34 Fe2 N2 O2
• Calculated formula: C39 H34 Fe2 N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c2c(c([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)nn1)C(=O)C(C1(CCCCC1)c1ccccc1)C2=O)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 16.871 ± 0.002 Å
• b: 9.3341 ± 0.0012 Å
• c: 37.956 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5977.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No