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Information card for entry 4103164
Preview
| Coordinates | 4103164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H41 N O6 |
|---|---|
| Calculated formula | C44 H41 N O6 |
| SMILES | O(C)c1ccc(cc1)c1ccc(OC)cc1c1cc(OC)ccc1c1c(cc(OC)cc1)c1cc(OC)ccc1c1ccc(OC)cc1.N#CC |
| Title of publication | ortho-Phenylenes: Unusual Conjugated Oligomers with a Surprisingly Long Effective Conjugation Length |
| Authors of publication | Jian He; Jason L. Crase; Shriya H. Wadumethrige; Khushabu Thakur; Lin Dai; Shouzhong Zou; Rajendra Rathore; C. Scott Hartley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13848 - 13857 |
| a | 9.3709 ± 0.0002 Å |
| b | 12.4562 ± 0.0002 Å |
| c | 15.7073 ± 0.0003 Å |
| α | 77.5803 ± 0.0017° |
| β | 82.0708 ± 0.0017° |
| γ | 81.3866 ± 0.0017° |
| Cell volume | 1759.7 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103164.cif |
| 178777 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103164.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103164.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103164.cif |
| 26119 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103164 via cif-deposit CGI script. |
4103164.cif |
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