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Information card for entry 4324869
Preview
| Coordinates | 4324869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H44 B2 F8 Mo2 N12 O5 |
|---|---|
| Calculated formula | C32 H44 B2 F8 Mo2 N12 O5 |
| SMILES | [Mo]12([n]3n(C(n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(O[Mo]12([n]3n(C(n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(=O)=O)(=O)=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Synthesis and Catalytic Properties of Molybdenum(VI) Complexes with Tris(3,5-dimethyl-1-pyrazolyl)methane |
| Authors of publication | Patrícia Neves; Sandra Gago; Salete S. Balula; André D. Lopes; Anabela A. Valente; Luís Cunha-Silva; Filipe A. Almeida Paz; Martyn Pillinger; João Rocha; Carlos M. Silva; Isabel S. Gonçalves |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 3490 - 3500 |
| a | 17.9727 ± 0.0005 Å |
| b | 18.8894 ± 0.0005 Å |
| c | 23.4086 ± 0.0007 Å |
| α | 73.354 ± 0.002° |
| β | 75.827 ± 0.002° |
| γ | 68.683 ± 0.001° |
| Cell volume | 7004.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.2531 |
| Weighted residual factors for all reflections included in the refinement | 0.2712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179351 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/48. |
4324869.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324869.cif |
| 43320 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324869 via cif-deposit CGI script. |
4324869.cif |
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Users of the data should acknowledge the original authors of the
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