Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516718
Preview
| Coordinates | 1516718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H28 N2 O2 |
|---|---|
| Calculated formula | C33 H28 N2 O2 |
| SMILES | c1cccc(c1)c1c(c2ccccc2)[nH]c(c2c3ccccc3cc3ccccc23)n1.CC(=O)OCC |
| Title of publication | Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule |
| Authors of publication | Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 3922 |
| a | 12.859 ± 0.005 Å |
| b | 15.737 ± 0.006 Å |
| c | 25.688 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5198 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1182 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1763 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516718.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516718.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1516718.cif |
| 123375 | 2014-09-08 | cif/ Updating files of 1516717, 1516718, 1516719, 1516720 Original log message: Adding full bibliography for 1516717--1516720.cif. |
1516718.cif |
| 118207 | 2014-06-27 | cif/ Adding structures of 1516717, 1516718, 1516719, 1516720 via cif-deposit CGI script. |
1516718.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.