Information card for entry 7015973

Structure parameters

• Formula: C40 H46 Co Fe P4
• Calculated formula: C40 H46 Co Fe P4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P](c1ccccc1)(c1ccccc1)[Co]([P]3(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C
• 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: 10.524 ± 0.003 Å
• b: 18.946 ± 0.006 Å
• c: 20.071 ± 0.006 Å
• α: 69.857 ± 0.006°
• β: 87.349 ± 0.006°
• γ: 87.141 ± 0.006°
• Cell volume: 3751 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No