Information card for entry 4069879

Structure parameters

• Formula: C92 H112 Cu4 Fe6 Li8 O8
• Calculated formula: C92 H112 Cu4 Fe6 Li8 O8
• SMILES: [Cu]1[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]234([cH]7[cH]8[cH]9[cH]%102)[Li]2[c]56789[Fe]%10%11%12%13%14%15%16([c]%17([Cu][c]%18%19%20[Fe]%21%22%23%24%25%26%27([cH]%18[cH]%21[cH]%22[cH]%19%23)[c]%18%19([Cu][c]%21%22[Fe]%23%28%29%30%31%32%33([cH]%21[cH]%23[cH]%28[cH]%22%29)[c]%21%222([cH]%30[cH]%31[cH]%32[cH]%33%21)[Li]7[c]27([Fe]%21%23%28%29%30%31%32([c]%33([Cu][c]%34%35%36[Fe]%37%38%39%40%41%42%43([c]%441([cH]%37[cH]%38[cH]%39[cH]%40%44)[Li]9%36)[cH]%34[cH]%41[cH]%42[cH]%35%43)[cH]%21[cH]%23[cH]%28[cH]%29%33)[cH]2[cH]%30[cH]%31[cH]7%32)([Li]38)([Li]4%22)[Li]%20%19)[cH]%24[cH]%25[cH]%26[cH]%27%18)[cH]%10[cH]%11[cH]%12[cH]%13%17)[cH]5[cH]%14[cH]%15[cH]6%16.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Structures of Lithium Ferrocenylenecuprates and Their Oxidative Coupling Reactions
• Authors of publication: Bomparola, Roberta; Davies, Robert P.; Gray, Tracey; White, Andrew J. P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4632
• a: 13.4027 ± 0.0003 Å
• b: 14.2369 ± 0.0003 Å
• c: 22.4545 ± 0.0005 Å
• α: 91.9896 ± 0.0016°
• β: 93.4126 ± 0.0017°
• γ: 99.5991 ± 0.0017°
• Cell volume: 4212.79 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No