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Information card for entry 4001273
Preview
| Coordinates | 4001273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N3 O2 |
|---|---|
| Calculated formula | C25 H19 N3 O2 |
| SMILES | N#C/C(=C1C=CC(=C(C(=O)OC)C#N)C=C1)/C=C1C=CN(C=C1)Cc1ccccc1 |
| Title of publication | Functionalized Picolinium Quinodimethane Chromophores for Electro-Optics: Synthesis, Aggregation Behavior, and Nonlinear Optical Properties |
| Authors of publication | Xiong, Ying; Tang, Hongding; Zhang, Jidong; Wang, Zhi Yuan; Campo, Jochen; Wenseleers, Wim; Goovaerts, Etienne |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 24 |
| Pages of publication | 7465 |
| a | 6.9438 ± 0.0009 Å |
| b | 8.2773 ± 0.001 Å |
| c | 19.208 ± 0.002 Å |
| α | 79.69 ± 0.002° |
| β | 80.961 ± 0.002° |
| γ | 68.408 ± 0.002° |
| Cell volume | 1004.9 ± 0.2 Å3 |
| Cell temperature | 209 ± 2 K |
| Ambient diffraction temperature | 209 ± 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 | 0.1045 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001273.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001273.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001273.cif |
| 41958 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001273 via cif-deposit CGI script. |
4001273.cif |
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Users of the data should acknowledge the original authors of the
structural data.