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Information card for entry 7207704
Preview
| Coordinates | 7207704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H32 O2 |
|---|---|
| Calculated formula | C48 H32 O2 |
| SMILES | c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2C#Cc2ccc(OC)cc2)cccc1)C#Cc1ccc(OC)cc1 |
| Title of publication | Structure, photophysics, and photooxidation of crowded diethynyltetracenes |
| Authors of publication | Zhang, Jingjing; Sarrafpour, Syena; Haas, Terry E.; Müller, Peter; Thomas, Samuel W. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2012 |
| Journal volume | 22 |
| Journal issue | 13 |
| Pages of publication | 6182 |
| a | 7.0225 ± 0.0015 Å |
| b | 11.456 ± 0.003 Å |
| c | 22.004 ± 0.006 Å |
| α | 101.509 ± 0.007° |
| β | 96.474 ± 0.007° |
| γ | 104.936 ± 0.005° |
| Cell volume | 1650.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207704.cif |
| 180408 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77. |
7207704.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207704.cif |
| 52194 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207703, 7207704 via cif-deposit CGI script. |
7207704.cif |
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