Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516015
Preview
| Coordinates | 1516015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H72 N2 O4 |
|---|---|
| Calculated formula | C68 H72 N2 O4 |
| SMILES | c1c(cc2c(c3c(cc2)cc(cn3)C#Cc2ccc(cc2)C#Cc2ccc(c(c2)OCCCCCC)OCCCCCC)n1)C#Cc1ccc(cc1)C#Cc1ccc(c(c1)OCCCCCC)OCCCCCC |
| Title of publication | Rigid tetracatenar liquid crystals derived from 1,10-phenanthroline |
| Authors of publication | Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Wang, Guojie; De Feyter, Steven; Iglesias, Eva Fernandez; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen; Bruce, Duncan W. |
| Journal of publication | Soft Matter |
| Year of publication | 2008 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 2172 |
| a | 10.3183 ± 0.0004 Å |
| b | 17.5597 ± 0.0006 Å |
| c | 17.9247 ± 0.0006 Å |
| α | 118.281 ± 0.002° |
| β | 100.373 ± 0.002° |
| γ | 94.895 ± 0.002° |
| Cell volume | 2758.18 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1845 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.1744 |
| Weighted residual factors for all reflections included in the refinement | 0.2328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1516015.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516015.cif |
| 113219 | 2014-05-08 | cif/ Adding structures of 1516015 via cif-deposit CGI script. |
1516015.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.