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Information card for entry 4065692
Preview
| Coordinates | 4065692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H41 N3 U |
|---|---|
| Calculated formula | C27 H41 N3 U |
| SMILES | [U]123456789%10([N]%11=C%12N1CCCN%12CCC%11)([C]1([C]2(=[C]3([C]4(=[C]51C)C)C)C)=[CH2]6)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C |
| Title of publication | Utility of the 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidinato Ligand, (hpp)−, in Stabilizing Uranium Metallocene Mono-Alkyl and “Tuck-in” Complexes |
| Authors of publication | Montalvo, Elizabeth; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Evans, William J. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 9 |
| Pages of publication | 2104 |
| a | 8.6188 ± 0.0008 Å |
| b | 9.2322 ± 0.0009 Å |
| c | 17.4294 ± 0.0016 Å |
| α | 82.0205 ± 0.001° |
| β | 84.9103 ± 0.001° |
| γ | 67.1607 ± 0.001° |
| Cell volume | 1264.8 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0548 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4065692.cif |
| 178549 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/56. |
4065692.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4065692.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065692.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065692.cif |
| 33657 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065689, 4065690, 4065691, 4065692 via cif-deposit CGI script. |
4065692.cif |
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Users of the data should acknowledge the original authors of the
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