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Information card for entry 4001251
Preview
| Coordinates | 4001251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H42 N4 |
|---|---|
| Calculated formula | C60 H42 N4 |
| SMILES | N#C/C(=C\c1cc(c2ccccc2)c(cc1c1ccccc1)/C=C(/c1ccc(cc1)N(c1ccccc1)c1ccccc1)\C#N)/c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| Title of publication | Supramolecular Network Conducting the Formation of Uniaxially Oriented Molecular Crystal of Cyano Substituted Oligo(p-phenylene vinylene) and Its Amplified Spontaneous Emission (ASE) Behavior |
| Authors of publication | Li, Yupeng; Shen, Fangzhong; Wang, Huan; He, Feng; Xie, Zengqi; Zhang, Houyu; Wang, Zhiming; Liu, Linlin; Li, Feng; Hanif, Muddasir; Ye, Ling; Ma, Yuguang |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 23 |
| Pages of publication | 7312 |
| a | 6.6429 ± 0.0013 Å |
| b | 10.541 ± 0.002 Å |
| c | 16.573 ± 0.003 Å |
| α | 83.88 ± 0.03° |
| β | 86.2 ± 0.03° |
| γ | 84.05 ± 0.03° |
| Cell volume | 1145.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.139 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4001251.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. |
4001251.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001251.cif |
| 41941 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001251 via cif-deposit CGI script. |
4001251.cif |
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