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Information card for entry 7015972
Preview
Coordinates | 7015972.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H46 Fe Ni P4 |
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Calculated formula | C40 H46 Fe Ni P4 |
SMILES | [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[P]([Ni]([P](c1ccccc1)(c1ccccc1)[c]15[cH]6[cH]7[cH]8[cH]91)([P](C)(C)C)[P](C)(C)C)(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 | 10.468 ± 0.008 Å |
b | 18.923 ± 0.013 Å |
c | 20.003 ± 0.014 Å |
α | 69.728 ± 0.014° |
β | 87.192 ± 0.014° |
γ | 86.672 ± 0.014° |
Cell volume | 3709 ± 5 Å3 |
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 | 0.148 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.166 |
Weighted residual factors for all reflections included in the refinement | 0.216 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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