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Information card for entry 4108004
Preview
| Coordinates | 4108004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H120 Mo2 O12 P6 S4 |
|---|---|
| Calculated formula | C76 H120 Mo2 O12 P6 S4 |
| SMILES | [MoH2]12(Oc3c4S(=O)(=O)c5c6O[MoH2]7(Oc8c(S(=O)(=O)c9c(O2)c(S(c3cc(c4)C(C)(C)C)(=[O]1)=O)cc(c9)C(C)(C)C)cc(cc8S(c6cc(c5)C(C)(C)C)(=[O]7)=O)C(C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Mononuclear and Dinuclear Molybdenum and Tungsten Complexes of p-tert-Butyltetrathiacalix[4]arene and p-tert-Butyltetrasulfonylcalix[4]arene: Facile Cleavage of the Calixarene Ligand Framework by Nickel |
| Authors of publication | Daniela Buccella; Gerard Parkin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 8617 - 8619 |
| a | 12.3747 ± 0.0014 Å |
| b | 18.238 ± 0.002 Å |
| c | 18.723 ± 0.002 Å |
| α | 90° |
| β | 97.803 ± 0.002° |
| γ | 90° |
| Cell volume | 4186.5 ± 0.8 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0848 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178826 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/80. |
4108004.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108004.cif |
| 56339 | 2012-05-10 | cif/ Adding structures of 4108004 via cif-deposit CGI script. |
4108004.cif |
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Users of the data should acknowledge the original authors of the
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