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Information card for entry 1543675
Preview
| Coordinates | 1543675.cif |
|---|---|
| Structure factors | 1543675.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol dimethylformamide disolvate |
|---|---|
| Formula | C40 H36 N2 O4 |
| Calculated formula | C40 H36 N2 O4 |
| SMILES | Oc1c2c(C3c4ccccc4C2c2ccccc32)c(O)c2c1C1c3ccccc3C2c2ccccc12.O=CN(C)C.O=CN(C)C |
| Title of publication | 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol dimethylformamide disolvate |
| Authors of publication | Nozari, Mohammad; Kaur, Manpreet; Jasinski, Jerry P.; Addison, Anthony W.; Arabi Shamsabadi, Ahmad; Soroush, Masoud |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161130 |
| a | 9.3621 ± 0.0002 Å |
| b | 11.3559 ± 0.0002 Å |
| c | 15.192 ± 0.0003 Å |
| α | 90° |
| β | 98.0838 ± 0.0018° |
| γ | 90° |
| Cell volume | 1599.09 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543675.cif 1543675.hkl |
| 184492 | 2016-07-16 | cif/ hkl/ Adding structures of 1543675 via cif-deposit CGI script. |
1543675.cif 1543675.hkl |
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Users of the data should acknowledge the original authors of the
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