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Information card for entry 1514125
Preview
| Coordinates | 1514125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H48 Cl2 Fe P2 |
|---|---|
| Calculated formula | C39 H48 Cl2 Fe P2 |
| SMILES | C(Cl)Cl.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(C1CCCCC1)C1CCCCC1)[c]15[cH]6[cH]7[cH]8[c]91P(c1ccccc1)c1ccccc1.C(Cl)Cl.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](P(C1CCCCC1)C1CCCCC1)[c]15[cH]6[cH]7[cH]8[c]91P(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 | 13.4011 ± 0.0003 Å |
| b | 21.5414 ± 0.0003 Å |
| c | 48.6745 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14051.3 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.2008 |
| Weighted residual factors for all reflections included in the refinement | 0.2117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
1514125.cif |
| 108234 | 2014-03-29 | cif/ Adding structures of 1514123, 1514124, 1514125, 1514126 via cif-deposit CGI script. |
1514125.cif |
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