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Information card for entry 7222453
Preview
| Coordinates | 7222453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-(4-((E)-2-(5-((E)-2,4-bis(dibutylamino)styryl)thiophen-2-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile |
|---|---|
| Chemical name | C3 |
| Formula | C40 H51 N5 O S |
| Calculated formula | C40 H51 N5 O S |
| Title of publication | Nonlinear optical chromophores based on Dewar's rules: enhancement of electro-optic activity by introducing heteroatoms into the donor or bridge. |
| Authors of publication | Xu, Huajun; Yang, Dan; Liu, Fenggang; Fu, Mingkai; Bo, Shuhui; Liu, Xinhou; Cao, Yuan |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 44 |
| Pages of publication | 29679 - 29688 |
| a | 10.387 ± 0.002 Å |
| b | 10.78 ± 0.002 Å |
| c | 17.168 ± 0.004 Å |
| α | 90.321 ± 0.004° |
| β | 95.987 ± 0.004° |
| γ | 93.823 ± 0.004° |
| Cell volume | 1907.4 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222453.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7222453.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222453.cif |
| 171366 | 2015-12-09 | cif/ Updating files of 7222453 Original log message: Adding full bibliography for 7222453.cif. |
7222453.cif |
| 160992 | 2015-10-08 | cif/ Adding structures of 7222453 via cif-deposit CGI script. |
7222453.cif |
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Users of the data should acknowledge the original authors of the
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