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Information card for entry 4123099
Preview
| Coordinates | 4123099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H94 Fe2 Lu2 N4 O2 Si4 |
|---|---|
| Calculated formula | C52 H94 Fe2 Lu2 N4 O2 Si4 |
| SMILES | [Lu]12([H][Lu]3([H]1)(N([Si](C)(C)C(C)(C)C)[c]1([cH]4[cH]5[cH]6[cH]71)[Fe]456789%10%11[c]1([cH]8[cH]9[cH]%10[cH]%111)N3[Si](C)(C)C(C)(C)C)[O]1CCCC1)(N([Si](C)(C)C(C)(C)C)[c]1([cH]3[cH]4[cH]5[cH]61)[Fe]3456789%10[c]1([cH]7[cH]8[cH]%10[cH]91)N2[Si](C)(C)C(C)(C)C)[O]1CCCC1 |
| Title of publication | Bimetallic Cleavage of Aromatic C-H Bonds by Rare-Earth-Metal Complexes. |
| Authors of publication | Huang, Wenliang; Dulong, Florian; Khan, Saeed I.; Cantat, Thibault; Diaconescu, Paula L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141208061549006 |
| a | 10.815 ± 0.001 Å |
| b | 12.4852 ± 0.0011 Å |
| c | 23.535 ± 0.002 Å |
| α | 95.936 ± 0.001° |
| β | 100.12 ± 0.001° |
| γ | 104.381 ± 0.001° |
| Cell volume | 2994.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179032 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30. |
4123099.cif |
| 128642 | 2014-12-13 | cif/ Adding structures of 4123093, 4123094, 4123095, 4123096, 4123097, 4123098, 4123099, 4123100, 4123101, 4123102, 4123103, 4123104 via cif-deposit CGI script. |
4123099.cif |
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Users of the data should acknowledge the original authors of the
structural data.