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Information card for entry 1501994
Preview
| Coordinates | 1501994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H42 |
|---|---|
| Calculated formula | C60 H42 |
| SMILES | Cc1cccc(c1)C#Cc1c(C#Cc2cccc(c2)C)c(C#Cc2cccc(c2)C)c(c(c1C#Cc1cccc(c1)C)C#Cc1cccc(c1)C)C#Cc1cccc(c1)C |
| Title of publication | Multiple sonogashira reactions of polychlorinated molecules. Synthesis and photophysical properties of the first pentaalkynylpyridines. |
| Authors of publication | Ehlers, Peter; Neubauer, Antje; Lochbrunner, Stefan; Villinger, Alexander; Langer, Peter |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1618 - 1621 |
| a | 18.6752 ± 0.0012 Å |
| b | 18.6752 ± 0.0012 Å |
| c | 10.6107 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3204.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1501994.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501994.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501994.cif |
| 35325 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501993, 1501994 via cif-deposit CGI script. |
1501994.cif |
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Users of the data should acknowledge the original authors of the
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