Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4122014
Preview
| Coordinates | 4122014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H116 N4 O4 |
|---|---|
| Calculated formula | C74 H116 N4 O4 |
| SMILES | O(c1c2cc(N=Nc3cc(c(OCCCCCCCCCCCC)cc3)Cc3cc(N=Nc4cc(c(OCCCCCCCCCCCC)cc4)C2)ccc3OCCCCCCCCCCCC)cc1)CCCCCCCCCCCC |
| Title of publication | Crystal Melting by Light: X-ray Crystal Structure Analysis of an Azo Crystal Showing Photoinduced Crystal-Melt Transition. |
| Authors of publication | Hoshino, Manabu; Uchida, Emi; Norikane, Yasuo; Azumi, Reiko; Nozawa, Shunsuke; Tomita, Ayana; Sato, Tokushi; Adachi, Shin-Ichi; Koshihara, Shin-Ya |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 25 |
| Pages of publication | 9158 - 9164 |
| a | 12.51 ± 0.0003 Å |
| b | 18.0407 ± 0.0005 Å |
| c | 18.8888 ± 0.0006 Å |
| α | 111.689 ± 0.0014° |
| β | 104.642 ± 0.001° |
| γ | 102.258 ± 0.0011° |
| Cell volume | 3604.13 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.2256 |
| Weighted residual factors for all reflections included in the refinement | 0.25 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.68889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122014.cif |
| 179022 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/20. |
4122014.cif |
| 119135 | 2014-07-05 | cif/ Updating files of 4122010, 4122011, 4122012, 4122013, 4122014 Original log message: Adding full bibliography for 4122010--4122014.cif. |
4122014.cif |
| 116449 | 2014-06-12 | cif/ Adding structures of 4122010, 4122011, 4122012, 4122013, 4122014 via cif-deposit CGI script. |
4122014.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.