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Information card for entry 4315615
Preview
| Coordinates | 4315615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H24 N3 O6 Sc |
|---|---|
| Calculated formula | C39 H24 N3 O6 Sc |
| SMILES | [Sc]123(Oc4ccccc4c4oc5c([n]14)cccc5)(Oc1ccccc1c1oc4c([n]21)cccc4)Oc1ccccc1c1oc2c([n]31)cccc2 |
| Title of publication | Synthesis, Structures, and Electroluminescent Properties of Scandium N,O-Chelated Complexes toward Near-White Organic Light-Emitting Diodes |
| Authors of publication | Marina A. Katkova; Tatyana V. Balashova; Vasilii A. Ilichev; Alexey N. Konev; Nikolai A. Isachenkov; Georgy K. Fukin; Sergey Yu. Ketkov; Mikhail N. Bochkarev |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 5094 - 5100 |
| a | 9.9164 ± 0.0004 Å |
| b | 18.7888 ± 0.0008 Å |
| c | 16.3723 ± 0.0007 Å |
| α | 90° |
| β | 93.106 ± 0.001° |
| γ | 90° |
| Cell volume | 3046 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4315615.cif |
| 179236 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/56. |
4315615.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315615.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315615.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4315615.cif |
| 8771 | 2011-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4315615 via cif-deposit CGI script. |
4315615.cif |
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