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Information card for entry 7230398
Preview
| Coordinates | 7230398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N2 O8 S2 |
|---|---|
| Calculated formula | C12 H14 N2 O8 S2 |
| Title of publication | Thermally induced 1D to 2D polymer conversion accompanied by major packing changes in single-crystal-to-single-crystal transformation |
| Authors of publication | Singh, Ashutosh S.; Ali, Amjad; Tiwari, Ranjay K.; Behera, Jogendra N.; Sun, Shih-Sheng; Chandrasekhar, Vadapalli |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 17 |
| Pages of publication | 2346 |
| a | 8.674 ± 0.0004 Å |
| b | 9.2402 ± 0.0004 Å |
| c | 9.7072 ± 0.0004 Å |
| α | 94.987 ± 0.002° |
| β | 109.996 ± 0.002° |
| γ | 90.045 ± 0.002° |
| Cell volume | 727.97 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229000 (current) | 2019-11-17 | cif/ Updating files of 7230398, 7230399, 7230400, 7230401, 7230402, 7230403 Original log message: Adding full bibliography for 7230398--7230403.cif. |
7230398.cif |
| 207214 | 2018-04-04 | cif/ Adding structures of 7230398, 7230399, 7230400, 7230401, 7230402, 7230403 via cif-deposit CGI script. |
7230398.cif |
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Users of the data should acknowledge the original authors of the
structural data.