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Information card for entry 1502177
Preview
| Coordinates | 1502177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H58 O2 S2 |
|---|---|
| Calculated formula | C40 H58 O2 S2 |
| SMILES | S(Sc1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C)c1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C |
| Title of publication | Air- and moisture-stable p-monothiobenzoquinones incorporated in an octaalkyl-s-hydrindacene skeleton. |
| Authors of publication | Hachiya, Makoto; Ito, Mikinao; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 2666 - 2669 |
| a | 9.585 ± 0.002 Å |
| b | 15.461 ± 0.003 Å |
| c | 23.811 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3528.6 ± 1.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| 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. |
1502177.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502177.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502177.cif |
| 35487 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502172, 1502173, 1502174, 1502175, 1502176, 1502177 via cif-deposit CGI script. |
1502177.cif |
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Users of the data should acknowledge the original authors of the
structural data.