Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003284
Preview
| Coordinates | 4003284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 N3 O |
|---|---|
| Calculated formula | C30 H21 N3 O |
| SMILES | Oc1c2c(c(c3c4ccccc4nc4c3cccc4)c3c1cccc3)cccc2.c1cnc[nH]1 |
| Title of publication | Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework |
| Authors of publication | Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 5847 |
| a | 8.84 ± 0.003 Å |
| b | 28.972 ± 0.008 Å |
| c | 9.023 ± 0.003 Å |
| α | 90° |
| β | 106.224 ± 0.004° |
| γ | 90° |
| Cell volume | 2218.9 ± 1.2 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1244 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.2196 |
| Weighted residual factors for all reflections included in the refinement | 0.2367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.374 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003284.cif |
| 231488 | 2019-11-22 | cif/ Adding structures of 4003284 via cif-deposit CGI script. |
4003284.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.