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Information card for entry 4341962
Preview
| Coordinates | 4341962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H36 N12 |
|---|---|
| Calculated formula | C28 H36 N12 |
| SMILES | C1CN(CCN(CCN(CCN1Cc1cnccn1)Cc1nccnc1)Cc1cnccn1)Cc1nccnc1 |
| Title of publication | Synthesis and Characterization of Nitrogen-Rich Macrocyclic Ligands and an Investigation of Their Coordination Chemistry with Lanthanum(III). |
| Authors of publication | Wilson, Justin J.; Birnbaum, Eva R.; Batista, Enrique R.; Martin, Richard L.; John, Kevin D. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 97 - 109 |
| a | 11.623 ± 0.0015 Å |
| b | 10.0308 ± 0.0013 Å |
| c | 11.6987 ± 0.0015 Å |
| α | 90° |
| β | 99.772 ± 0.001° |
| γ | 90° |
| Cell volume | 1344.1 ± 0.3 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341962.cif |
| 179522 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/19. |
4341962.cif |
| 130595 | 2015-02-04 | cif/ Updating files of 4341960, 4341961, 4341962, 4341963, 4341964 Original log message: Adding full bibliography for 4341960--4341964.cif. |
4341962.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 {}' |
4341962.cif |
| 128911 | 2014-12-21 | cif/ Adding structures of 4341960, 4341961, 4341962, 4341963, 4341964 via cif-deposit CGI script. |
4341962.cif |
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Users of the data should acknowledge the original authors of the
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