Information card for entry 7015967

Structure parameters

• Formula: C42 H52 Co Fe P4
• Calculated formula: C42 H52 Co Fe P4
• SMILES: c1(ccccc1)[P]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]3456(C)([P](c2ccccc2)(c2ccccc2)[c]23[cH]4[cH]5[cH]6[cH]2[Co]13456(C)[P](C)(C)C)[P](C)(C)C)c1ccccc1
• Title of publication: Synthesis, structure and DFT study of dinuclear iron, cobalt and nickel complexes with cyclopentadienyl-metal moieties.
• Authors of publication: Liu, Nazhen; Li, Xiaoyan; Xu, Xiaofeng; Wang, Zhiping; Sun, Hongjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6886 - 6892
• a: 11.816 ± 0.006 Å
• b: 16.502 ± 0.009 Å
• c: 20.416 ± 0.011 Å
• α: 90°
• β: 103.579 ± 0.011°
• γ: 90°
• Cell volume: 3870 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.241
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No