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Information card for entry 4071724
Preview
| Coordinates | 4071724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 Fe |
|---|---|
| Calculated formula | C14 H16 Fe |
| SMILES | [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)CC[c]15[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | Heterolytic Cleavage of Dihydrogen by Frustrated Lewis Pairs Derived from α-(Dimesitylphosphino)ferrocenes and B(C6F5)3† |
| Authors of publication | Huber, Dominique P.; Kehr, Gerald; Bergander, Klaus; Fröhlich, Roland; Erker, Gerhard; Tanino, Soichiro; Ohki, Yasuhiro; Tatsumi, Kazuyuki |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5279 |
| a | 9.8523 ± 0.0004 Å |
| b | 7.6564 ± 0.0003 Å |
| c | 15.4974 ± 0.0007 Å |
| α | 90° |
| β | 106.337 ± 0.002° |
| γ | 90° |
| Cell volume | 1121.82 ± 0.08 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1184 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178606 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/17. |
4071724.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071724.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071724.cif |
| 44000 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071724 via cif-deposit CGI script. |
4071724.cif |
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Users of the data should acknowledge the original authors of the
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