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Information card for entry 1502355
Preview
| Coordinates | 1502355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H50 S4 |
|---|---|
| Calculated formula | C48 H50 S4 |
| SMILES | s1c(c2c3c4c5c(c2c2sc(cc2)CCCC)cccc5c(c(c4ccc3)c2sc(cc2)CCCC)c2sc(cc2)CCCC)ccc1CCCC |
| Title of publication | Saddle Shaped Hexaaryl[a,c,fg,j,l,op]tetracenes from 4,5,9,10-Tetrafunctionalized Pyrenes |
| Authors of publication | Zöphel, Lukas; Enkelmann, Volker; Rieger, Ralph; Müllen, Klaus |
| Journal of publication | Organic Letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 17 |
| Pages of publication | 4506 - 4509 |
| a | 9.5284 ± 0.0006 Å |
| b | 14.0861 ± 0.0007 Å |
| c | 16.0076 ± 0.0009 Å |
| α | 71.062 ± 0.004° |
| β | 88.429 ± 0.003° |
| γ | 80.284 ± 0.004° |
| Cell volume | 2002.2 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1009 |
| Diffraction radiation wavelength | 0.71073 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. |
1502355.cif |
| 210340 | 2018-09-02 | cif/1/ Updating bibliography in entries 1502351-1502355, 1516231. Marking entry 1516231 as a duplicate of entry 1502354. |
1502355.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. |
1502355.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502355.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502355.cif |
| 35655 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502355 via cif-deposit CGI script. |
1502355.cif |
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Users of the data should acknowledge the original authors of the
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