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Information card for entry 4114500
Preview
| Coordinates | 4114500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C83 H62 |
|---|---|
| Calculated formula | C83 H62 |
| SMILES | c1(ccccc1)CC1(c2ccccc2c2ccccc12)CC1(c2ccccc2c2ccccc12)CC1(c2ccccc2c2ccccc12)CC1(c2ccccc2c2ccccc12)CC1(c2ccccc2c2ccccc12)Cc1ccccc1 |
| Title of publication | Synthesis, Structure, and Photophysical and Electrochemical Properties of a π-Stacked Polymer |
| Authors of publication | Tamaki Nakano; Tohru Yade |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15474 - 15484 |
| a | 11.5072 ± 0.0005 Å |
| b | 22.102 ± 0.001 Å |
| c | 27.047 ± 0.002 Å |
| α | 90° |
| β | 89.836 ± 0.001° |
| γ | 90° |
| Cell volume | 6878.9 ± 0.7 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.355 |
| Residual factor for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections | 0.3409 |
| Goodness-of-fit parameter for all reflections | 1.741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.741 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114500.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114500.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114500.cif |
| 67828 | 2012-10-05 | cif/ Adding structures of 4114500 via cif-deposit CGI script. |
4114500.cif |
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Users of the data should acknowledge the original authors of the
structural data.