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Information card for entry 1561477
Preview
| Coordinates | 1561477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [1,1,1,1,5,5,5,5-octaaza-1,5(1,4)-dicyclododecana-3,7(1,3)-dibenzenacyclooctaphane]zinc(II) |
|---|---|
| Formula | C32 H60 N12 O16 Zn2 |
| Calculated formula | C32 H60 N12 O16 Zn2 |
| SMILES | C1C[NH]2CC[NH]3[Zn]42([N]21CC[N]4(CC3)Cc1cccc(C[N]34CC[NH]5CC[NH]6CC[N](Cc7cccc(c7)C2)(CC3)[Zn]456ON(=O)=O)c1)ON(=O)=O.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O |
| Title of publication | Crystal Structure of [1<sup>1</sup>,1<sup>4</sup>,1<sup>7</sup>,1<sup>10</sup>,5<sup>1</sup>,5<sup>4</sup>,5<sup>7</sup>,5<sup>10</sup>-Octaaza-1,5(1,4)-dicyclododecana-3,7(1,3)-dibenzenacyclooctaphane]zinc(II) tetrakis(nitrate), [<i>m,m</i>-bis(Zn<sup>II</sup>-cyclen)](NO<sub>3</sub>)<sub>4</sub> |
| Authors of publication | ICHIMARU, Yoshimi; JIN, Wanchun; YAMAGUCHI, Yoshihiro; SUGIURA, Kirara; IMAI, Masanori; KUROSAKI, Hiromasa; FUJIOKA, Haruto; KOIKE, Tohru; HIEDA, Yuhzo; KATO, Koichi |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2021 |
| Journal volume | 37 |
| Journal issue | 0 |
| Pages of publication | 15 - 16 |
| a | 8.9788 ± 0.0001 Å |
| b | 8.9788 ± 0.0001 Å |
| c | 44.4258 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3101.72 ± 0.06 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263863 (current) | 2021-04-05 | cif/ Adding structures of 1561477 via cif-deposit CGI script. |
1561477.cif |
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