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Information card for entry 1514126
Preview
| Coordinates | 1514126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H58 Fe P2 |
|---|---|
| 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](P(C1CCCCC1)C1CCCCC1)[c]15[c]6([cH]7[cH]8[cH]91)P(C1CCCCC1)C1CCCCC1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(C1CCCCC1)C1CCCCC1)[c]15[c]6([cH]7[cH]8[cH]91)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 | 11.9515 ± 0.0003 Å |
| b | 12.1683 ± 0.0003 Å |
| c | 14.2621 ± 0.0004 Å |
| α | 110.684 ± 0.001° |
| β | 97.566 ± 0.001° |
| γ | 114.389 ± 0.001° |
| Cell volume | 1670.91 ± 0.08 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514126.cif |
| 108234 | 2014-03-29 | cif/ Adding structures of 1514123, 1514124, 1514125, 1514126 via cif-deposit CGI script. |
1514126.cif |
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Users of the data should acknowledge the original authors of the
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