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Information card for entry 4309002
Preview
| Coordinates | 4309002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tungsten sulfide cluster with 4-pyridineacetamide ligands |
|---|---|
| Chemical name | octakis(mu!3$-sulfido)-hexakis(4-pyridineacetamide) -hexa-tungsten dimethylformamide solvate ? |
| Formula | C52 H0 N15 O8 S8 W6 |
| Calculated formula | C52 N15 O8 S8 W6 |
| SMILES | [W]1234567([W]89%10%11%12%13([W]%14%15%16%171([W]1%18%19%202([W]2%2138([W]9%141([S]%12%16)([S]%17%19)([S]%202)([S]%13%21)[n]1ccc(cc1)CC(=O)N)([S]6%18)([S]7%11)[n]1ccc(cc1)CC(=O)N)([S]5%15)[n]1ccc(cc1)CC(=O)N)([S]4%10)[n]1ccc(cc1)CC(=O)N)[n]1ccc(cc1)CC(=O)N)[n]1ccc(cc1)CC(=O)N.O=C(N)Cc1ccncc1.C(=O)N(C)C |
| Title of publication | Synthesis and Characterization of Hydrogen-Bonded Assemblies of W6S8L6 Clusters |
| Authors of publication | Catherine M. Oertel; Ryan D. Sweeder; Sonal Patel; Craig M. Downie; Francis J. DiSalvo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 2287 - 2296 |
| a | 16.461 ± 0.011 Å |
| b | 33.08 ± 0.02 Å |
| c | 13.165 ± 0.01 Å |
| α | 90° |
| β | 103.27 ± 0.015° |
| γ | 90° |
| Cell volume | 6977 ± 8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1776 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.2128 |
| Weighted residual factors for all reflections included in the refinement | 0.2704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179128 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/90. |
4309002.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309002.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309002.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309002.cif |
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