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Information card for entry 1514123
Preview
Coordinates | 1514123.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H58 Fe P2 |
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Calculated formula | C38 H58 Fe P2 |
SMILES | [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@@H]([c]15[cH]6[cH]7[cH]8[c]91P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1 |
Title of publication | Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. |
Authors of publication | Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2014 |
Journal volume | 118 |
Journal issue | 12 |
Pages of publication | 2316 - 2331 |
a | 13.1315 ± 0.0003 Å |
b | 9.8741 ± 0.0002 Å |
c | 13.7239 ± 0.0004 Å |
α | 90° |
β | 103.615 ± 0.001° |
γ | 90° |
Cell volume | 1729.46 ± 0.07 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 2 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 all reflections | 0.0693 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1224 |
Weighted residual factors for all reflections included in the refinement | 0.1297 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1514123.html
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Users of the data should acknowledge the original authors of the
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