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Information card for entry 4322149
Preview
| Coordinates | 4322149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H40 I N8 Na |
|---|---|
| Calculated formula | C32 H40 I N8 Na |
| SMILES | [I-].[Na]123456[N]7(CC[N]1(CC[N]2(CC[N]3(CC7)Cc1[n]6cccc1)Cc1[n]5cccc1)Cc1ncccc1)Cc1[n]4cccc1 |
| Title of publication | Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly Selective and Three-Dimensional Encapsulation of Na+ Ion |
| Authors of publication | Hiroshi Tsukube; Yoshihisa Mizutani; Satoshi Shinoda; Tsuyoshi Okazaki; Makoto Tadokoro; Kenzi Hori |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 3506 - 3512 |
| a | 8.997 ± 0.003 Å |
| b | 14.117 ± 0.004 Å |
| c | 25.162 ± 0.004 Å |
| α | 90° |
| β | 95.52 ± 0.02° |
| γ | 90° |
| Cell volume | 3181 ± 1.5 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.0587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.667 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4322149.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4322149.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322149.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322149.cif |
| 20408 | 2011-06-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4322149 via cif-deposit CGI script. |
4322149.cif |
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