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Information card for entry 4030942
Preview
| Coordinates | 4030942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H22 O S |
|---|---|
| Calculated formula | C31 H22 O S |
| SMILES | s1c(C=O)ccc1c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Tetraphenylethene-Based Star Shaped Porphyrins: Synthesis, Self-assembly, and Optical and Photophysical Study. |
| Authors of publication | Rananaware, Anushri; Bhosale, Rajesh S.; Ohkubo, Kei; Patil, Hemlata; Jones, Lathe A.; Jackson, Sam L.; Fukuzumi, Shunichi; Bhosale, Sidhanath V.; Bhosale, Sheshanath V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 3832 - 3840 |
| a | 5.5812 ± 0.0007 Å |
| b | 47.12 ± 0.006 Å |
| c | 9.2435 ± 0.0011 Å |
| α | 90° |
| β | 103.343 ± 0.003° |
| γ | 90° |
| Cell volume | 2365.3 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.1684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030942.cif |
| 178488 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09. |
4030942.cif |
| 138280 | 2015-06-05 | cif/ Updating files of 4030942 Original log message: Adding full bibliography for 4030942.cif. |
4030942.cif |
| 135155 | 2015-04-09 | cif/ Adding structures of 4030942 via cif-deposit CGI script. |
4030942.cif |
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Users of the data should acknowledge the original authors of the
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