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Information card for entry 4305863
Preview
| Coordinates | 4305863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H99 Ba K N5 O4 Si4 |
|---|---|
| Calculated formula | C52 H99 Ba K N5 O4 Si4 |
| SMILES | [Ba]1(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N2[N]1=[N]([K]13456([c]72[c]6([cH]5[cH]4[cH]3[c]17C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1 |
| Title of publication | Triazenide Complexes of the Heavier Alkaline Earths: Synthesis, Characterization, And Suitability for Hydroamination Catalysis |
| Authors of publication | Anthony G. M. Barrett; Mark R. Crimmin; Michael S. Hill; Peter B. Hitchcock; Gabriele Kociok-Köhn; Panayiotis A. Procopiou |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 7366 - 7376 |
| a | 19.743 ± 0.0005 Å |
| b | 16.505 ± 0.0005 Å |
| c | 21.245 ± 0.0008 Å |
| α | 90° |
| β | 107.934 ± 0.001° |
| γ | 90° |
| Cell volume | 6586.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2108 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.1818 |
| Weighted residual factors for all reflections included in the refinement | 0.2364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179096 (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 4/30/58. |
4305863.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305863.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305863.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305863.cif |
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