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Information card for entry 1503949
Preview
| Coordinates | 1503949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H40 Cl4 I2 O2 |
|---|---|
| Calculated formula | C57 H38 Cl2 I2 O2 |
| SMILES | IC[C@@H]1[C@@]2(c3c4C(=O)c5ccccc5c4c(c4cccc(c34)[C@@H]2[C@@H]2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@@]2([C@@H]1CI)C)c1ccccc1)C.ClCCl.IC[C@H]1[C@]2(c3c4C(=O)c5ccccc5c4c(c4cccc(c34)[C@H]2[C@H]2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@]2([C@H]1CI)C)c1ccccc1)C.ClCCl |
| Title of publication | Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60). |
| Authors of publication | Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 2527 - 2530 |
| a | 10.2108 ± 0.0007 Å |
| b | 14.0601 ± 0.0009 Å |
| c | 18.1008 ± 0.0012 Å |
| α | 88.627 ± 0.001° |
| β | 88.322 ± 0.001° |
| γ | 70.761 ± 0.001° |
| Cell volume | 2452.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1955 |
| Weighted residual factors for all reflections included in the refinement | 0.2091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
1503949.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503949.cif |
| 39207 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503949 via cif-deposit CGI script. |
1503949.cif |
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Users of the data should acknowledge the original authors of the
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