Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557149
Preview
| Coordinates | 1557149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 N4 O3 |
|---|---|
| Calculated formula | C30 H32 N4 O3 |
| SMILES | C12(c3ccccc3C(=O)N1/N=C/C=O)c1ccc(cc1Oc1cc(N(CC)CC)ccc21)N(CC)CC |
| Title of publication | Triplexed Tracking Labile Sulfur-Containing Species on a Single-Molecule "Nezha" Sensor. |
| Authors of publication | Wang, Shuo; Ren, Jia-Shu; Shan, Lian-Yun; Sun, Xiao-Yan; Di, Bin; Gu, Ning; Chen, Jin-Long |
| Journal of publication | Analytical chemistry |
| Year of publication | 2020 |
| a | 12.2782 ± 0.0016 Å |
| b | 11.9261 ± 0.0015 Å |
| c | 18.859 ± 0.002 Å |
| α | 90° |
| β | 103.754 ± 0.004° |
| γ | 90° |
| Cell volume | 2682.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.98 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1814 |
| Residual factor for significantly intense reflections | 0.1049 |
| Weighted residual factors for significantly intense reflections | 0.2285 |
| Weighted residual factors for all reflections included in the refinement | 0.2638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247224 (current) | 2020-01-25 | cif/ Adding structures of 1557149 via cif-deposit CGI script. |
1557149.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.