Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228704
Preview
| Coordinates | 2228704.cif |
|---|---|
| Structure factors | 2228704.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol- 2-ylidene]dichloridodinitrosyltungsten(II) tetrahydrofuran-<i>d</i>~8~ monosolvate |
|---|---|
| Formula | C46 H48 Cl2 D8 N6 O3 W |
| Calculated formula | C46 H48 Cl2 D8 N6 O3 W |
| SMILES | [W](Cl)(Cl)(N=O)(N=O)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H] |
| Title of publication | Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene]dichloridodinitrosyltungsten(II) tetrahydrofuran-<i>d</i>~8~ monosolvate |
| Authors of publication | Fraga-Hernández, Javier; Blacque, Olivier; Berke, Heinz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m31 |
| a | 11.3861 ± 0.0007 Å |
| b | 13.0517 ± 0.0009 Å |
| c | 17.0448 ± 0.0011 Å |
| α | 81.245 ± 0.008° |
| β | 72.473 ± 0.007° |
| γ | 68.983 ± 0.007° |
| Cell volume | 2251.9 ± 0.3 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 significantly intense reflections | 0.0256 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228704.cif 2228704.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228704.cif 2228704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228704.cif 2228704.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228704.cif 2228704.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228704.cif 2228704.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228704.cif 2228704.hkl |
| 9836 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228704 via cif-deposit CGI script. |
2228704.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.