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Information card for entry 1503736
Preview
| Coordinates | 1503736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H32 |
|---|---|
| Calculated formula | C44 H32 |
| SMILES | c12cccc3cc4cccc(c4c(c13)CCCC)C#CC#Cc1cccc3cc4cccc(c4c(c13)CCCC)C#CC#C2 |
| Title of publication | Stereogenic motif consisting of rigid ring and intraannular chains: isolation and structures of stereoisomers of 9-alkyl-1,8-anthrylene-butadiynylene cyclic dimers. |
| Authors of publication | Toyota, Shinji; Onishi, Hiroyuki; Kawai, Yoshihiro; Morimoto, Takaaki; Miyahara, Hiroaki; Iwanaga, Tetsuo; Wakamatsu, Kan |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 321 - 324 |
| a | 11.1772 ± 0.0007 Å |
| b | 11.9076 ± 0.0014 Å |
| c | 13.265 ± 0.003 Å |
| α | 72.87 ± 0.012° |
| β | 72.915 ± 0.014° |
| γ | 68.027 ± 0.009° |
| Cell volume | 1530.7 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1319 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503736.cif |
| 176729 | 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. |
1503736.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503736.cif |
| 39033 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503735, 1503736, 1503737 via cif-deposit CGI script. |
1503736.cif |
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Users of the data should acknowledge the original authors of the
structural data.