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Information card for entry 1549117
Preview
| Coordinates | 1549117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H30 Br F4 I Ni P2 |
|---|---|
| Calculated formula | C18 H30 Br F4 I Ni P2 |
| SMILES | Ic1c(F)c(F)c([Ni](Br)([P](CC)(CC)CC)[P](CC)(CC)CC)c(F)c1F |
| Title of publication | Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides. |
| Authors of publication | Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 15 |
| Pages of publication | 3767 - 3781 |
| a | 9.95422 ± 0.00018 Å |
| b | 16.0712 ± 0.0003 Å |
| c | 15.0877 ± 0.0003 Å |
| α | 90° |
| β | 95.7803 ± 0.0019° |
| γ | 90° |
| Cell volume | 2401.4 ± 0.08 Å3 |
| Cell temperature | 110.05 ± 0.1 K |
| Ambient diffraction temperature | 110.05 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.0601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228814 (current) | 2019-11-17 | cif/ Updating files of 1549107, 1549108, 1549109, 1549110, 1549111, 1549112, 1549113, 1549114, 1549115, 1549116, 1549117, 1549118, 1549119, 1549120, 1549121 Original log message: Adding full bibliography for 1549107--1549121.cif. |
1549117.cif |
| 207082 | 2018-03-24 | cif/ Adding structures of 1549107, 1549108, 1549109, 1549110, 1549111, 1549112, 1549113, 1549114, 1549115, 1549116, 1549117, 1549118, 1549119, 1549120, 1549121 via cif-deposit CGI script. |
1549117.cif |
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Users of the data should acknowledge the original authors of the
structural data.