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Information card for entry 4338544
Preview
| Coordinates | 4338544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 N2 O |
|---|---|
| Calculated formula | C15 H18 N2 O |
| SMILES | O(c1cc(Nc2ncccc2)ccc1)CC(C)C |
| Title of publication | Spectroscopy and Electronic Structures of Ru~2~(ap)~4~-alkynyl Compounds |
| Authors of publication | Zhang, Lei; Xi, Bin; Po-Chun Liu, Isiah; Choudhuri, M. M. R.; Crutchley, Robert J.; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5187 - 5194 |
| a | 5.4091 ± 0.0014 Å |
| b | 10.027 ± 0.003 Å |
| c | 12.418 ± 0.003 Å |
| α | 75.868 ± 0.003° |
| β | 86.406 ± 0.003° |
| γ | 83.215 ± 0.003° |
| Cell volume | 648.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338544.cif |
| 210078 | 2018-08-23 | cif/4/ Updating bibliography in entries 4302302, 4338544. Marking entry 4302302 as a duplicate of entry 4338544. |
4338544.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338544.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 {}' |
4338544.cif |
| 114739 | 2014-05-29 | cif/ Adding structures of 4338544 via cif-deposit CGI script. |
4338544.cif |
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Users of the data should acknowledge the original authors of the
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