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Information card for entry 1502681
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| Coordinates | 1502681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone) |
|---|---|
| Formula | C44 H40 N2 O4 |
| Calculated formula | C44 H40 N2 O4 |
| Title of publication | Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. |
| Authors of publication | Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 27 |
| Pages of publication | 7377 - 7381 |
| a | 8.4248 ± 0.0008 Å |
| b | 10.8144 ± 0.001 Å |
| c | 11.364 ± 0.0009 Å |
| α | 66.894 ± 0.002° |
| β | 86.649 ± 0.003° |
| γ | 68.06 ± 0.002° |
| Cell volume | 878.61 ± 0.14 Å3 |
| Cell temperature | 280 ± 2 K |
| Ambient diffraction temperature | 280 ± 2 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1502681.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502681.cif |
| 36635 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502681 via cif-deposit CGI script. |
1502681.cif |
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Users of the data should acknowledge the original authors of the
structural data.