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Information card for entry 1556444
Preview
| Coordinates | 1556444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H18 I2 N8 O8 S2 |
|---|---|
| Calculated formula | C32 H18 I2 N8 O8 S2 |
| Title of publication | A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors |
| Authors of publication | Hardin, A.E.S.; Ellington, T.L.; Nguyen, S.T.; Rheingold, A.L.; Tschumper, G.S.; Watkins, D.L.; Hammer, N.I. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 119 |
| a | 9.2195 ± 0.0006 Å |
| b | 5.7344 ± 0.0004 Å |
| c | 32.1204 ± 0.0016 Å |
| α | 90° |
| β | 93.209 ± 0.003° |
| γ | 90° |
| Cell volume | 1695.49 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244941 (current) | 2019-12-06 | cif/ Adding structures of 1556444 via cif-deposit CGI script. |
1556444.cif |
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Users of the data should acknowledge the original authors of the
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