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Information card for entry 4067493
Preview
| Coordinates | 4067493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 B F4 Mo N3 O2 |
|---|---|
| Calculated formula | C30 H32 B F4 Mo N3 O2 |
| SMILES | [Mo]1234([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Cyclopentadienyl Molybdenum(II/VI) N-Heterocyclic Carbene Complexes: Synthesis, Structure, and Reactivity under Oxidative Conditions |
| Authors of publication | Li, Shenyu; Kee, Choon Wee; Huang, Kuo-Wei; Hor, T. S. Andy; Zhao, Jin |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 8 |
| Pages of publication | 1924 |
| a | 10.0866 ± 0.0004 Å |
| b | 15.4291 ± 0.0006 Å |
| c | 19.6799 ± 0.0008 Å |
| α | 90° |
| β | 103.506 ± 0.001° |
| γ | 90° |
| Cell volume | 2978 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178565 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/74. |
4067493.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067493.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067493.cif |
| 34212 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067488, 4067489, 4067490, 4067491, 4067492, 4067493 via cif-deposit CGI script. |
4067493.cif |
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