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Information card for entry 4325450
Preview
| Coordinates | 4325450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(4-picoline)4TcO2][BPh4] |
|---|---|
| Formula | C48 H48 B O2 Tc n4 |
| Calculated formula | C48 H48 B N4 O2 Tc |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1cc(cc[n]1[Tc](=O)([n]1ccc(cc1)C)([n]1ccc(cc1)C)([n]1ccc(cc1)C)=O)C |
| Title of publication | Electronic and Molecular Structures of trans-Dioxotechnetium(V) Polypyridyl Complexes in the Solid State |
| Authors of publication | Sayandev Chatterjee; Andrew S. Del Negro; Zheming Wang; Matthew K. Edwards; Frances N. Skomurski; Sean E. Hightower; Jeanette A. Krause; Brendan Twamley; B. Patrick Sullivan; Christian Reber; William R. Heineman; Carl J. Seliskar; Samuel A. Bryan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 5815 - 5823 |
| a | 8.5028 ± 0.0006 Å |
| b | 19.7612 ± 0.0015 Å |
| c | 24.1525 ± 0.0018 Å |
| α | 90° |
| β | 90.584 ± 0.001° |
| γ | 90° |
| Cell volume | 4058 ± 0.5 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4325450.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325450.cif |
| 44520 | 2012-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4325450 via cif-deposit CGI script. |
4325450.cif |
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Users of the data should acknowledge the original authors of the
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