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Information card for entry 7243816
Preview
| Coordinates | 7243816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H20 Cu N10 |
|---|---|
| Calculated formula | C8 H20 Cu N10 |
| SMILES | [Cu]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)N=N#N.[N-]=N#N |
| 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 | 8.3568 ± 0.0004 Å |
| b | 14.4655 ± 0.0007 Å |
| c | 11.2207 ± 0.0005 Å |
| α | 90° |
| β | 92.8489 ± 0.0012° |
| γ | 90° |
| Cell volume | 1354.74 ± 0.11 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
7243816.cif |
| 270187 | 2021-11-02 | cif/ Adding structures of 7243811, 7243812, 7243813, 7243814, 7243815, 7243816, 7243817 via cif-deposit CGI script. |
7243816.cif |
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Users of the data should acknowledge the original authors of the
structural data.