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Information card for entry 4066242
Preview
| Coordinates | 4066242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C53 H72 Mo N2 O |
|---|---|
| Calculated formula | C53 H72 Mo N2 O |
| SMILES | [Mo](=C)(=Nc1c(cccc1C(C)C)C(C)C)(n1cccc1)Oc1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C |
| Title of publication | Fundamental Studies of Molybdenum and Tungsten Methylidene and Metallacyclobutane Complexes† |
| Authors of publication | Schrock, Richard R.; Jiang, Annie J.; Marinescu, Smaranda C.; Simpson, Jeffrey H.; Müller, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5241 |
| a | 12.9672 ± 0.0005 Å |
| b | 24.9663 ± 0.0009 Å |
| c | 15.3133 ± 0.0006 Å |
| α | 90° |
| β | 102.464 ± 0.003° |
| γ | 90° |
| Cell volume | 4840.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0894 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4066242.cif |
| 178554 | 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 4/06/62. |
4066242.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066242.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066242.cif |
| 33836 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066241, 4066242, 4066243 via cif-deposit CGI script. |
4066242.cif |
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Users of the data should acknowledge the original authors of the
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