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Information card for entry 4511574
Preview
| Coordinates | 4511574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H42 N2 O2 S |
|---|---|
| Calculated formula | C19 H42 N2 O2 S |
| SMILES | C(CCCCCCCCCCCCCCC)S(=O)([O-])=N[N+](C)(C)C |
| Title of publication | A Model for a Lipid Membrane Stabilized by C−H···X Bonds: The Crystal Structure of the Paraffinic Ylide Trimethylammonion-Hexadecylsulfonamidate CH3(CH2)15SO2N(−)N(+)Me3 |
| Authors of publication | Morris, David G.; Ryder, Karl S.; Muir, Kenneth W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 361 |
| a | 5.6334 ± 0.0005 Å |
| b | 39.286 ± 0.003 Å |
| c | 9.6819 ± 0.0006 Å |
| α | 90° |
| β | 91.276 ± 0.007° |
| γ | 90° |
| Cell volume | 2142.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1743 |
| Residual factor for significantly intense reflections | 0.1115 |
| Weighted residual factors for significantly intense reflections | 0.2968 |
| Weighted residual factors for all reflections included in the refinement | 0.351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511574.cif |
| 179662 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511574.cif |
| 119753 | 2014-07-08 | cif/ Adding structures of 4511574 via cif-deposit CGI script. |
4511574.cif |
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Users of the data should acknowledge the original authors of the
structural data.