Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515184
Preview
| Coordinates | 4515184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H58 N6 O8 S4 |
|---|---|
| Calculated formula | C42 H58 N6 O8 S4 |
| Title of publication | Cation-Directed Self-Assembly of Macrocyclic Diacetylene for Developing Chromogenic Polydiacetylene |
| Authors of publication | Shin, Geon; Khazi, Mohammed Iqbal; Kundapur, Umesha; Kim, Bubsung; Kim, Youngmee; Lee, Chan Woo; Kim, Jong-Man |
| Journal of publication | ACS Macro Letters |
| Year of publication | 2019 |
| Pages of publication | 610 |
| a | 8.6791 ± 0.0005 Å |
| b | 9.6319 ± 0.0005 Å |
| c | 15.1062 ± 0.0008 Å |
| α | 105.986 ± 0.0018° |
| β | 94.3371 ± 0.0019° |
| γ | 98.3631 ± 0.0019° |
| Cell volume | 1192.16 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1752 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.2132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220286 (current) | 2019-10-28 | cif/ Adding structures of 4515184 via cif-deposit CGI script. |
4515184.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.