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Information card for entry 7243812
Preview
| Coordinates | 7243812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H20 N6 Ni S2 |
|---|---|
| Calculated formula | C10 H20 N6 Ni S2 |
| Title of publication | Structurally characterised new twisted conformer for cyclen, controlled by metal ion complexation as seen in NiII and CuII complexes with halides and pseudohalides |
| Authors of publication | Verma, Abhineet; Bhuvanesh, Nattamai; Reibenspies, Joseph; Tayade, Sakharam B.; Kumbhar, Avinash S.; Bretosh, Kateryna; Sutter, Jean-Pascal; Sunkari, Sailaja S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 1 |
| Pages of publication | 119 - 131 |
| a | 22.9171 ± 0.0016 Å |
| b | 22.9171 ± 0.0016 Å |
| c | 15.2853 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6952.2 ± 0.8 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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 |
|---|---|---|---|
| 272603 (current) | 2022-02-04 | cif/ Updating files of 7243811, 7243812, 7243813, 7243814, 7243815, 7243816, 7243817 Original log message: Adding full bibliography for 7243811--7243817.cif. |
7243812.cif |
| 270187 | 2021-11-02 | cif/ Adding structures of 7243811, 7243812, 7243813, 7243814, 7243815, 7243816, 7243817 via cif-deposit CGI script. |
7243812.cif |
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Users of the data should acknowledge the original authors of the
structural data.