Information card for entry 7015970

Structure parameters

• Formula: C42 H40 Co Ni P2
• Calculated formula: C42 H40 Co Ni P2
• SMILES: [Co]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[P]([Ni]123([P]([c]45[cH]6[cH]7[cH]8[cH]94)(c4ccccc4)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4)(c1ccccc1)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: 8.994 ± 0.004 Å
• b: 9.975 ± 0.005 Å
• c: 20.652 ± 0.011 Å
• α: 87.715 ± 0.012°
• β: 83.42 ± 0.012°
• γ: 65.95 ± 0.02°
• Cell volume: 1680.8 ± 1.5 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: 0.2495
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No