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Information card for entry 4035901
Preview
| Coordinates | 4035901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H38 N2 O S |
|---|---|
| Calculated formula | C53 H38 N2 O S |
| SMILES | s1c2c3cc(ccc3)C(c3ccccc3)=c3nc(C(c4ccc(cc4)C)=c4oc(=C(c5nc(=C(c6ccc(cc6)C)c1cc2)cc5)c1ccc(cc1)C)cc4)cc3 |
| Title of publication | Synthesis of Unsymmetrical Heterobenzisapphyrins. |
| Authors of publication | Kumar, Sunit; Thorat, Kishor G.; Ravikanth, Mangalampalli |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 1 |
| Pages of publication | 417 - 422 |
| a | 68.03 ± 0.09 Å |
| b | 22.65 ± 0.03 Å |
| c | 10.235 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15771 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.159 |
| Residual factor for significantly intense reflections | 0.105 |
| Weighted residual factors for significantly intense reflections | 0.2398 |
| Weighted residual factors for all reflections included in the refinement | 0.2863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227301 (current) | 2019-11-11 | cif/ Adding structures of 4035901 via cif-deposit CGI script. |
4035901.cif |
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Users of the data should acknowledge the original authors of the
structural data.