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Information card for entry 1501717
Preview
| Coordinates | 1501717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H30 N4 O2 |
|---|---|
| Calculated formula | C22 H30 N4 O2 |
| SMILES | CCN(c1ccc(c(c1)O)/C=N/N=C/c1ccc(cc1O)N(CC)CC)CC |
| Title of publication | Organic Crystalline Solids Response to Piezo/thermo Stimulus: Donor–Acceptor (D–A) Attached Salicylaldehyde Azine Derivatives |
| Authors of publication | Chen, Xiaotong; Wei, Ruirui; Xiang, Yu; Zhou, Zhaojuan; Li, Kai; Song, Panshu; Tong, Aijun |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 29 |
| Pages of publication | 14353 |
| a | 6.9676 ± 0.0019 Å |
| b | 8.345 ± 0.003 Å |
| c | 9.765 ± 0.004 Å |
| α | 79.75 ± 0.03° |
| β | 70.26 ± 0.03° |
| γ | 83.19 ± 0.03° |
| Cell volume | 524.8 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501717.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501717.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 {}' |
1501717.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501717.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501717.cif |
| 35066 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501717 via cif-deposit CGI script. |
1501717.cif |
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Users of the data should acknowledge the original authors of the
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