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Information card for entry 1502354
Preview
| Coordinates | 1502354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H6 Br2 F6 O6 S2 |
|---|---|
| Calculated formula | C18 H6 Br2 F6 O6 S2 |
| SMILES | FC(F)(F)S(=O)(=O)Oc1c2c3c4c(c(Br)c(Br)c3ccc2)cccc4c1OS(=O)(=O)C(F)(F)F |
| 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 | 10.9121 ± 0.0002 Å |
| b | 13.4556 ± 0.0003 Å |
| c | 21.4689 ± 0.0005 Å |
| α | 101.749 ± 0.0009° |
| β | 92.3718 ± 0.0012° |
| γ | 92.6724 ± 0.0011° |
| Cell volume | 3078.67 ± 0.11 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0832 |
| 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. |
1502354.cif |
| 210340 | 2018-09-02 | cif/1/ Updating bibliography in entries 1502351-1502355, 1516231. Marking entry 1516231 as a duplicate of entry 1502354. |
1502354.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. |
1502354.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502354.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1502354.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502354.cif |
| 35654 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502354 via cif-deposit CGI script. |
1502354.cif |
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Users of the data should acknowledge the original authors of the
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