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Information card for entry 4314093
Preview
Coordinates | 4314093.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Racemic Modification of 1',1'''-Bis(2-phenylbutyl)-1,1''- biferrocenium pentaiodide |
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Formula | C40 H42 Fe2 I5 |
Calculated formula | C40 H40 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]2[cH]4[cH]39)[c]1([cH]%10[cH]%11[cH]%12[cH]%131)CC(CC)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)CC(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 | 12.039 ± 0.0006 Å |
b | 10.933 ± 0.0006 Å |
c | 16.856 ± 0.001 Å |
α | 90° |
β | 110.378 ± 0.002° |
γ | 90° |
Cell volume | 2079.8 ± 0.2 Å3 |
Cell temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for significantly intense reflections | 0.079 |
Weighted residual factors for all reflections included in the refinement | 0.086 |
Goodness-of-fit parameter for all reflections included in the refinement | 5.721 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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