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Information card for entry 1504720
Preview
| Coordinates | 1504720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CBPh diamine diiodide |
|---|---|
| Chemical name | CBPh diamine diiodide hydrate |
| Formula | C52 H94 I2 N26 O28 |
| Calculated formula | C52 H64 I N26 O13 |
| SMILES | O1[C@H]2c3ccccc3[C@@H]1N1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N2[C@H]2N%13CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN(C%13=O)[C@@H]%122)[C@H]%11[C@H]%10%18)[C@H]9[C@H]8%17)[C@H]7[C@H]6%16)[C@H]5[C@H]4%15)[C@H]3[C@H]1%14.[NH3+]CCCCCCCCC[NH3+].[I-] |
| Title of publication | Folding of long-chain alkanediammonium ions promoted by a cucurbituril derivative. |
| Authors of publication | Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2577 - 2580 |
| a | 27.6038 ± 0.0002 Å |
| b | 27.6038 ± 0.0002 Å |
| c | 27.6038 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 21033.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 198 |
| Hermann-Mauguin space group symbol | P 21 3 |
| Hall space group symbol | P 2ac 2ab 3 |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1807 |
| Weighted residual factors for all reflections included in the refinement | 0.1835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504720.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504720.cif |
| 42314 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504720 via cif-deposit CGI script. |
1504720.cif |
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