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Information card for entry 4114216
Preview
| Coordinates | 4114216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H11 N3 |
|---|---|
| Calculated formula | C19 H11 N3 |
| Title of publication | Dynamic Equilibrium of a Supramolecular Dimeric Rhomboid and Trimeric Hexagon and Determination of Its Thermodynamic Constants |
| Authors of publication | Takuya Yamamoto; Atta M. Arif; Peter J. Stang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12309 - 12317 |
| a | 34.5261 ± 0.0022 Å |
| b | 6.0759 ± 0.0004 Å |
| c | 10.5382 ± 0.0009 Å |
| α | 90° |
| β | 101.678 ± 0.0026° |
| γ | 90° |
| Cell volume | 2164.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1101 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4114216.cif |
| 178913 | 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 4/11/42. |
4114216.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114216.cif |
| 67501 | 2012-09-27 | cif/ Adding structures of 4114216 via cif-deposit CGI script. |
4114216.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.