Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7055175
Preview
| Coordinates | 7055175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H53 N3 O3 |
|---|---|
| Calculated formula | C70 H53 N3 O3 |
| SMILES | O(C(=O)c1cc2cc(ccc2c2OC(C=Cc12)(c1ccccc1)c1ccccc1)C)CCCC1(c2cc(n3c4ccccc4c4ccccc34)ccc2c2ccc(n3c4ccccc4c4ccccc34)cc12)C.N#CC |
| Title of publication | Chromenes involving a two-photon absorbing moiety: photochromism via intramolecular resonance energy transfer |
| Authors of publication | Bekere, Laura; Lokshin, Vladimir; Sigalov, Mark; Gvishi, Raz; Zhao, Peng; Hagan, David J.; Van Stryland, Eric W.; Khodorkovsky, Vladimir |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 2 |
| Pages of publication | 1143 |
| a | 12.985 ± 0.0003 Å |
| b | 13.0948 ± 0.0003 Å |
| c | 16.3926 ± 0.0004 Å |
| α | 93.7823 ± 0.0019° |
| β | 103.688 ± 0.002° |
| γ | 100.746 ± 0.002° |
| Cell volume | 2642.92 ± 0.11 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204135 (current) | 2017-12-10 | cif/7/05/ Updating space group information in entries 7054515, 7054923, 7055175, 7056228, 7056229, 7056230, 7056231, 7056491, 7056492, 7056493. |
7055175.cif |
| 177890 | 2016-03-05 | cif/ Updating files of 7055175, 7055176 Original log message: Adding full bibliography for 7055175--7055176.cif. |
7055175.cif |
| 170387 | 2015-11-18 | cif/ Adding structures of 7055175, 7055176 via cif-deposit CGI script. |
7055175.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.