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Information card for entry 4075050
Preview
| Coordinates | 4075050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 Br N S |
|---|---|
| Calculated formula | C10 H10 Br N S |
| SMILES | [Br-].c1[n+](c2c(cccc2)s1)CC=C |
| Title of publication | Benzothiazolin-2-ylidene Complexes of Iridium(I) |
| Authors of publication | Huynh, Han Vinh; Meier, Nicole; Pape, Tania; Hahn, F. Ekkehardt |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 12 |
| Pages of publication | 3012 |
| a | 7.515 ± 0.002 Å |
| b | 8.107 ± 0.003 Å |
| c | 9.083 ± 0.003 Å |
| α | 100.577 ± 0.006° |
| β | 91.178 ± 0.006° |
| γ | 110.396 ± 0.005° |
| Cell volume | 507.7 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075050.cif |
| 178639 | 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 4/07/50. |
4075050.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075050.cif |
| 49035 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075050 via cif-deposit CGI script. |
4075050.cif |
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Users of the data should acknowledge the original authors of the
structural data.