Information card for entry 4071583

Structure parameters

• Formula: C39 H34 Fe2 N2 O
• Calculated formula: C39 H34 Fe2 N2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c2C(=O)C(=Cc2c([c]23[cH]4[Fe]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)nn1)C1(CCCCC1)c1ccccc1)[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: 11.231 ± 0.008 Å
• b: 12.606 ± 0.009 Å
• c: 12.79 ± 0.009 Å
• α: 114.55 ± 0.012°
• β: 97.629 ± 0.012°
• γ: 108.532 ± 0.012°
• Cell volume: 1486.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1969
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No