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Information card for entry 4074306
Preview
| Coordinates | 4074306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H44 Li2 N6 O2 |
|---|---|
| Calculated formula | C28 H44 Li2 N6 O2 |
| SMILES | [Li]123[N](C(=[N]1C(C)C)NC(C)C)(c1c([O]4C)cccc1)[Li]14[N](=C([N]31c1ccccc1[O]2C)NC(C)C)C(C)C |
| Title of publication | Facile and Atom-Efficient Amidolithium-Catalyzed C–C and C–N Formation for the Construction of Substituted Guanidines and Propiolamidines |
| Authors of publication | Ong, Tiow-Gan; O'Brien, Julie S.; Korobkov, Ilia; Richeson, Darrin S. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 20 |
| Pages of publication | 4728 - 4730 |
| a | 38.889 ± 0.006 Å |
| b | 10.2786 ± 0.0013 Å |
| c | 35.177 ± 0.004 Å |
| α | 90° |
| β | 116.908 ± 0.004° |
| γ | 90° |
| Cell volume | 12539 ± 3 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0958 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4074306.cif |
| 210319 | 2018-09-01 | cif/4/ Updating bibliography in entries 4074306-4074307, 4082252. Marking entry 4082252 as a duplicate of entry 4074306. |
4074306.cif |
| 178632 | 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 4/07/43. |
4074306.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 {}' |
4074306.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074306.cif |
| 93859 | 2014-01-18 | cif/4: Small fixes, mostly wrong Z-values/formulae. |
4074306.cif |
| 48301 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4074306 via cif-deposit CGI script. |
4074306.cif |
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Users of the data should acknowledge the original authors of the
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