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Information card for entry 4106185
Preview
| Coordinates | 4106185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,6-bis-(4-hydroxyphenyl)-3-hexen-1,5-diyne |
|---|---|
| Formula | C24 H24 O2 |
| Calculated formula | C24 H24 O2 |
| SMILES | C(=C(C#Cc1ccc(O)cc1)\CCC)(\C#Cc1ccc(O)cc1)CCC |
| Title of publication | Control of Self-Assembly of a 3-Hexen-1,5-diyne Derivative: Toward Soft Materials with an Aggregation-Induced Enhancement in Emission |
| Authors of publication | Ana Pérez; José Luis Serrano; Teresa Sierra; Alfredo Ballesteros; Diana de Saá; José Barluenga |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8110 - 8113 |
| a | 18.5892 ± 0.0003 Å |
| b | 18.5892 ± 0.0003 Å |
| c | 5.4184 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1621.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.2007 |
| Weighted residual factors for all reflections included in the refinement | 0.2357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178807 (current) | 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 4/10/61. |
4106185.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
4106185.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106185.cif |
| 52976 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106185 via cif-deposit CGI script. |
4106185.cif |
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Users of the data should acknowledge the original authors of the
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