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Information card for entry 4068534
Preview
| Coordinates | 4068534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 N2 O S8 |
|---|---|
| Calculated formula | C16 H20 N2 O S8 |
| SMILES | S1CCCSC2=C1S/C(=C1\SC(=C(S1)SC)Sc1c(C)n[nH]c1C)S2.CO |
| Title of publication | Syntheses, Structures, and Properties of Tricarbonyl (Chloro) Rhenium(I) Complexes with Redox-Active Tetrathiafulvalene−Pyrazole Ligands |
| Authors of publication | Liu, Wei; Xiong, Jing; Wang, Yong; Zhou, Xin-Hui; Wang, Ru; Zuo, Jing-Lin; You, Xiao-Zeng |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 3 |
| Pages of publication | 755 |
| a | 7.9103 ± 0.0013 Å |
| b | 12.213 ± 0.002 Å |
| c | 12.503 ± 0.002 Å |
| α | 85.206 ± 0.003° |
| β | 80.115 ± 0.003° |
| γ | 71.614 ± 0.003° |
| Cell volume | 1128.7 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068534.cif |
| 178575 | 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 4/06/85. |
4068534.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068534.cif |
| 39843 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068534, 4068535, 4068536, 4068537 via cif-deposit CGI script. |
4068534.cif |
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Users of the data should acknowledge the original authors of the
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