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Information card for entry 1506857
Preview
| Coordinates | 1506857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C86 H62 O2 |
|---|---|
| Calculated formula | C86 H62 O2 |
| SMILES | c1(c(cc(c(c1)OCc1c(c(c(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1c(cccc1)C)OCc1cc(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1c(cccc1)C |
| Title of publication | Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods |
| Authors of publication | Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F. |
| Journal of publication | Macromolecules |
| Year of publication | 2004 |
| Journal volume | 37 |
| Journal issue | 22 |
| Pages of publication | 8212 |
| a | 14.2586 ± 0.0019 Å |
| b | 15.31 ± 0.002 Å |
| c | 17.941 ± 0.002 Å |
| α | 75.054 ± 0.003° |
| β | 78.969 ± 0.003° |
| γ | 64.198 ± 0.002° |
| Cell volume | 3392.6 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1181 |
| Residual factor for significantly intense reflections | 0.0809 |
| Weighted residual factors for significantly intense reflections | 0.2259 |
| Weighted residual factors for all reflections included in the refinement | 0.2496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506857.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506857.cif |
| 176729 | 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. |
1506857.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506857.cif |
| 51495 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506857 via cif-deposit CGI script. |
1506857.cif |
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Users of the data should acknowledge the original authors of the
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