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Information card for entry 4110727
Preview
| Coordinates | 4110727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H44 N4 O7 |
|---|---|
| Calculated formula | C27 H44 N4 O7 |
| SMILES | CCCCCCNC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2.N#CC.N#CC |
| Title of publication | Columnar Self-Assembled Ureido Crown Ethers: An Example of Ion-Channel Organization in Lipid Bilayers |
| Authors of publication | Adinela Cazacu; Christine Tong; Arie van der Lee; Thomas M. Fyles; Mihail Barboiu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 9541 - 9548 |
| a | 20.094 ± 0.008 Å |
| b | 8.227 ± 0.003 Å |
| c | 17.955 ± 0.007 Å |
| α | 90° |
| β | 107.859 ± 0.008° |
| γ | 90° |
| Cell volume | 2825.2 ± 1.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| 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 | 0.1644 |
| Residual factor for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections | 0.1263 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1121 |
| Diffraction radiation wavelength | 0.51091 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110727.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4110727.cif |
| 178878 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07. |
4110727.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110727.cif |
| 59549 | 2012-06-12 | cif/ Adding structures of 4110727 via cif-deposit CGI script. |
4110727.cif |
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Users of the data should acknowledge the original authors of the
structural data.