Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103765
Preview
| Coordinates | 4103765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (diethynylbenzylNH3)2og hydrate |
|---|---|
| Formula | C28 H30 N4 O8 |
| Calculated formula | C28 H30 N4 O8 |
| SMILES | C(#CC#C)c1ccc(cc1)C[NH3+].N(C(=O)C(=O)NCC(=O)[O-])CC(=O)[O-].O.C(#CC#C)c1ccc(cc1)C[NH3+].O |
| 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 | 15.822 ± 0.015 Å |
| b | 9.289 ± 0.008 Å |
| c | 9.526 ± 0.009 Å |
| α | 90° |
| β | 100.914 ± 0.012° |
| γ | 90° |
| Cell volume | 1375 ± 2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.4409 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.867 |
| 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. |
4103765.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. |
4103765.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103765.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103765.cif |
| 28234 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103765 via cif-deposit CGI script. |
4103765.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.