Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513255
Preview
| Coordinates | 1513255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H8 N6 |
|---|---|
| Calculated formula | C20 H8 N6 |
| SMILES | c12ccccc1c1ccccc1c1nc3nc(c(nc3nc21)C#N)C#N |
| Title of publication | Diverse Self-Assembly in Soluble Oligoazaacenes: A Microscopy Study† |
| Authors of publication | Richards, Gary J.; Hill, Jonathan P.; Okamoto, Ken; Shundo, Atsuomi; Akada, Misaho; Elsegood, Mark R. J.; Mori, Toshiyuki; Ariga, Katsuhiko |
| Journal of publication | Langmuir |
| Year of publication | 2009 |
| Journal volume | 25 |
| Journal issue | 15 |
| Pages of publication | 8408 - 8413 |
| a | 9.3164 ± 0.0017 Å |
| b | 7.0649 ± 0.0013 Å |
| c | 23.684 ± 0.004 Å |
| α | 90° |
| β | 99.945 ± 0.003° |
| γ | 90° |
| Cell volume | 1535.4 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1235 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| 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. |
1513255.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. |
1513255.cif |
| 99176 | 2014-01-30 | cif/ Adding structures of 1513255 via cif-deposit CGI script. |
1513255.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.