Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000097
Preview
| Coordinates | 8000097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H25 N3 O3 |
|---|---|
| Calculated formula | C20 H25 N3 O3 |
| SMILES | O(c1c(cc(N=Nc2ccncc2)cc1)CCC)CCCCCC(=O)O |
| Title of publication | Thermally Reversible Structural Transformation Involving a C‒H···O Hydrogen Bond in a Supramolecular Crystal |
| Authors of publication | Ishii, Daisuke; Yamada, Takeshi; Iyoda, Tomokazu; Yoshida, Hirohisa; Nakagawa, Masaru |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 1394 |
| a | 4.9 ± 0.003 Å |
| b | 12.473 ± 0.007 Å |
| c | 16.166 ± 0.01 Å |
| α | 82.36 ± 0.03° |
| β | 83.2 ± 0.02° |
| γ | 78.65 ± 0.02° |
| Cell volume | 955.8 ± 1 Å3 |
| Cell temperature | 113.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.2658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.641 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000097.cif |
| 94252 | 2014-01-22 | cif/ Adding structures of 8000097 via cif-deposit CGI script. |
8000097.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.