Information card for entry 4071588

Structure parameters

• Formula: C63 H54 Cl2 Fe3 N2 O
• Calculated formula: C63 H54 Cl2 Fe3 N2 O
• SMILES: c1c(C2(c3ccccc3)CCCCC2)cc2c(c3ccc(cc3)[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)n(C(=O)[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)nc(c12)c1ccc(cc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)Cl
• 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: 12.865 ± 0.002 Å
• b: 14.584 ± 0.003 Å
• c: 14.693 ± 0.003 Å
• α: 78.951 ± 0.003°
• β: 72.719 ± 0.003°
• γ: 87.21 ± 0.003°
• Cell volume: 2583.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1588
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No