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Information card for entry 1506001
Preview
| Coordinates | 1506001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H27 N3 O6 |
|---|---|
| Calculated formula | C42 H27 N3 O6 |
| SMILES | O(C(=O)C(=C\1C2=C(c3ccccc13)[C@H]1C(=C(\C#N)C(=O)OCC)\c3c([C@H]1[C@H]1[C@@H](c4c([C@@H]21)cccc4)[C@@H](C#N)C(=O)OCC)cccc3)\C#N)CC.O(C(=O)C(=C\1C2=C(c3ccccc13)[C@@H]1C(=C(\C#N)C(=O)OCC)\c3c([C@@H]1[C@@H]1[C@H](c4c([C@H]21)cccc4)[C@H](C#N)C(=O)OCC)cccc3)\C#N)CC |
| Title of publication | A new N-type organic semiconductor synthesized by knoevenagel condensation of truxenone and ethyl cyanoacetate. |
| Authors of publication | Zhang, Xin-Ran; Chao, Wei; Chuai, Yu-Tao; Ma, Yan; Hao, Rui; Zou, De-Chun; Wei, Yong-Ge; Wang, Yuan |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 2563 - 2566 |
| a | 11.504 ± 0.002 Å |
| b | 15.323 ± 0.003 Å |
| c | 18.698 ± 0.004 Å |
| α | 90° |
| β | 98.95 ± 0.03° |
| γ | 90° |
| Cell volume | 3255.9 ± 1.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1297 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1506001.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506001.cif |
| 47918 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506001, 1506002 via cif-deposit CGI script. |
1506001.cif |
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Users of the data should acknowledge the original authors of the
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