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Information card for entry 7225269
Preview
| Coordinates | 7225269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H48 N2 O4 S2 |
|---|---|
| Calculated formula | C48 H48 N2 O4 S2 |
| SMILES | c1(sc(cc1)c1ccc2c3c1cccc3C(=O)N(C2=O)CCCCCCCC)c1ccc(c2ccc3c4c2cccc4C(=O)N(C3=O)CCCCCCCC)s1 |
| Title of publication | Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules. |
| Authors of publication | Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 14709 - 14719 |
| a | 8.87 ± 0.013 Å |
| b | 9.773 ± 0.014 Å |
| c | 13.13 ± 0.03 Å |
| α | 94.98 ± 0.02° |
| β | 93.06 ± 0.02° |
| γ | 116.609 ± 0.015° |
| Cell volume | 1008 ± 3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2914 |
| Residual factor for significantly intense reflections | 0.1161 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Weighted residual factors for all reflections included in the refinement | 0.2638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287940 (current) | 2023-12-01 | cif/ Corrected the misspelt variants of the '_publ_section_exptl_refinement' data name in multiple entries. |
7225269.cif |
| 183794 | 2016-06-18 | cif/ Updating files of 7225267, 7225268, 7225269, 7225270 Original log message: Adding full bibliography for 7225267--7225270.cif. |
7225269.cif |
| 183009 | 2016-05-18 | cif/ Adding structures of 7225267, 7225268, 7225269, 7225270 via cif-deposit CGI script. |
7225269.cif |
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Users of the data should acknowledge the original authors of the
structural data.