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Information card for entry 4070617
Preview
| Coordinates | 4070617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N4 O8 Re2 |
|---|---|
| Calculated formula | C16 H12 N4 O8 Re2 |
| SMILES | C([Re]1(C#[O])(C#[O])(C#[O])[N]2CCCN3C=2C2=[N](CCCN12)[Re]3(C#[O])(C#[O])(C#[O])C#[O])#[O] |
| Title of publication | Unprecedented Reduction of 2,2′-Bipyrimidine in a One-Pot Synthesis of Neutral Rhenium(I)-Based Molecular Rectangles |
| Authors of publication | Wu, Jing-Yun; Thanasekaran, P.; Cheng, Yi-Wei; Lee, Chung-Chou; Manimaran, B.; Rajendran, T.; Liao, Rong-Tang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 9 |
| Pages of publication | 2141 |
| a | 12.0644 ± 0.0004 Å |
| b | 14.0753 ± 0.0004 Å |
| c | 11.8832 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2017.89 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178595 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/06. |
4070617.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 {}' |
4070617.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070617.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070617.cif |
| 42595 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070617 via cif-deposit CGI script. |
4070617.cif |
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Users of the data should acknowledge the original authors of the
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