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Information card for entry 4314090
Preview
Coordinates | 4314090.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1'-((R)-2-phenylbutyl)-1'''-((S)-2-phenylbutyl)-1,1''- biferrocenium pentaiodide |
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Formula | C40 H42 Fe2 I5 |
Calculated formula | C40 H42 Fe2 I5 |
SMILES | [I-](I)I.II.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[c]1([cH]%10[cH]%11[cH]%12[cH]%131)C[C@H](CC)c1ccccc1)[cH]1[cH]5[c]6([cH]7[cH]81)C[C@@H](CC)c1ccccc1 |
Title of publication | Mixed-Valence State of Optically Active 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of Cation Symmetry and Intermolecular Interaction on Trapped-/Detrapped-Valence States |
Authors of publication | Takashi Oda; Satoru Nakashima; Tsutomu Okuda |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 5376 - 5383 |
a | 12.041 ± 0.0002 Å |
b | 10.944 ± 0.0003 Å |
c | 16.784 ± 0.0004 Å |
α | 90° |
β | 110.819 ± 0.001° |
γ | 90° |
Cell volume | 2067.33 ± 0.08 Å3 |
Cell temperature | 293.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.088 |
Goodness-of-fit parameter for all reflections included in the refinement | 8.729 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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