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Information card for entry 1502678
Preview
| Coordinates | 1502678.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 |
| SMILES | OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=c1n(ccc(c1)C)C.O=c1n(ccc(c1)C)C |
| 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 | 8.4011 ± 0.0005 Å |
| b | 10.7176 ± 0.0006 Å |
| c | 11.4368 ± 0.0007 Å |
| α | 67.813 ± 0.002° |
| β | 83.709 ± 0.002° |
| γ | 67.757 ± 0.002° |
| Cell volume | 881.89 ± 0.09 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
1502678.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502678.cif |
| 36632 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502678 via cif-deposit CGI script. |
1502678.cif |
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Users of the data should acknowledge the original authors of the
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