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Information card for entry 2229889
Preview
| Coordinates | 2229889.cif |
|---|---|
| Structure factors | 2229889.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Benzenecarbothioamide-κ<i>S</i>)pentacarbonyltungsten(0) |
|---|---|
| Formula | C12 H7 N O5 S W |
| Calculated formula | C12 H7 N O5 S W |
| SMILES | [W]([S]=C(c1ccccc1)N)(C#[O])(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | (Benzenecarbothioamide-κ<i>S</i>)pentacarbonyltungsten(0) |
| Authors of publication | Merniz, Salah; Mokhtari, Mahiedine; Bouacida, Sofiane; Ouahab, Lahcène; Mousser, Abdelhamid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m429 - m430 |
| a | 7.311 ± 0.001 Å |
| b | 19.567 ± 0.002 Å |
| c | 20.342 ± 0.001 Å |
| α | 90° |
| β | 91.85 ± 0.01° |
| γ | 90° |
| Cell volume | 2908.5 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (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 2/22/98. |
2229889.cif 2229889.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229889.cif 2229889.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229889.cif 2229889.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. | 2229889.cif 2229889.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229889.cif 2229889.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229889.cif 2229889.hkl |
| 19368 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229889 via cif-deposit CGI script. |
2229889.cif |
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Users of the data should acknowledge the original authors of the
structural data.