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Information card for entry 7248510
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| Coordinates | 7248510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | of 2,3-bis(5-iodo-2-methylthiophen-3-yl)naphthalene-1,4-dione |
|---|---|
| Formula | C20 H12 I2 O2 S2 |
| Calculated formula | C20 H12 I2 O2 S2 |
| Title of publication | Crystallographic, spectroscopic, and computational characterization of a diiodonaphthoquinone diarylethene photochrome: halogen bonding and photocrystallography |
| Authors of publication | Myers, Shea D.; Marr, Zoe Y.; Sency, Jade A.; Mitchell, Travis B.; Benedict, Jason B.; Patel, Dinesh G. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 19 |
| Pages of publication | 2510 - 2517 |
| a | 11.911 ± 0.004 Å |
| b | 7.52 ± 0.003 Å |
| c | 12.479 ± 0.005 Å |
| α | 90° |
| β | 117.134 ± 0.009° |
| γ | 90° |
| Cell volume | 994.7 ± 0.7 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1261 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292957 (current) | 2024-07-05 | cif/ Updating files of 7248510, 7248511 Original log message: Adding full bibliography for 7248510--7248511.cif. |
7248510.cif |
| 291336 | 2024-04-24 | cif/ Adding structures of 7248510, 7248511 via cif-deposit CGI script. |
7248510.cif |
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Users of the data should acknowledge the original authors of the
structural data.