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Information card for entry 4103760
Preview
| Coordinates | 4103760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (hexylNH3)2Hog |
|---|---|
| Formula | C12 H23 N3 O6 |
| Calculated formula | C12 H23 N3 O6 |
| SMILES | O=C(NCC(=O)[O-])C(=O)NCC(=O)O.[NH3+]CCCCCC |
| Title of publication | Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene |
| Authors of publication | Zhong Li; Frank W. Fowler; Joseph W. Lauher |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 634 - 643 |
| a | 4.994 ± 0.003 Å |
| b | 16.209 ± 0.011 Å |
| c | 20.341 ± 0.014 Å |
| α | 90° |
| β | 90.221 ± 0.013° |
| γ | 90° |
| Cell volume | 1646.5 ± 1.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.3593 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.2207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103760.cif |
| 178783 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37. |
4103760.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103760.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103760.cif |
| 28229 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103760 via cif-deposit CGI script. |
4103760.cif |
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Users of the data should acknowledge the original authors of the
structural data.