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Information card for entry 4512440
Preview
| Coordinates | 4512440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H20 S4 |
|---|---|
| Calculated formula | C34 H20 S4 |
| SMILES | c1cccc2c(c3c(c4ccccc4c(c3c(c12)c1sccc1)c1sccc1)c1sccc1)c1sccc1 |
| Title of publication | Characterization of New Rubrene Analogues with Heteroaryl Substituents |
| Authors of publication | Mamada, Masashi; Katagiri, Hiroshi; Sakanoue, Tomo; Tokito, Shizuo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 442 |
| a | 13.601 ± 0.002 Å |
| b | 9.2479 ± 0.0015 Å |
| c | 20.718 ± 0.003 Å |
| α | 90° |
| β | 92.771 ± 0.002° |
| γ | 90° |
| Cell volume | 2602.9 ± 0.7 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512440.cif |
| 179671 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512440.cif |
| 130451 | 2015-02-04 | cif/ Updating files of 4512440, 4512441, 4512442, 4512443, 4512444, 4512445 Original log message: Adding full bibliography for 4512440--4512445.cif. |
4512440.cif |
| 128188 | 2014-12-06 | cif/ Adding structures of 4512440, 4512441, 4512442, 4512443, 4512444, 4512445 via cif-deposit CGI script. |
4512440.cif |
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Users of the data should acknowledge the original authors of the
structural data.