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Information card for entry 1545792
Preview
| Coordinates | 1545792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H36 I3 N |
|---|---|
| Calculated formula | C16 H36 I3 N |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.I[I-]I |
| Title of publication | FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes |
| Authors of publication | Mustoe, Chantal L.; Yu, Darren; Gunabalasingam, Mathusan; Patrick, Brian O.; Kennepohl, Pierre |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 9.463 ± 0.003 Å |
| b | 15.553 ± 0.005 Å |
| c | 15.805 ± 0.005 Å |
| α | 83.658 ± 0.007° |
| β | 74.285 ± 0.006° |
| γ | 78.5 ± 0.006° |
| Cell volume | 2190.3 ± 1.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195685 (current) | 2017-04-22 | cif/ Adding structures of 1545791, 1545792 via cif-deposit CGI script. |
1545792.cif |
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