Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508312
Preview
| Coordinates | 4508312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H73 N3 O7 |
|---|---|
| Calculated formula | C54 H73 N3 O7 |
| SMILES | O1CC(=O)NCCNC(=O)COc2c3cc(C(C)(C)C)cc2Cc2cc(cc(Cc4cc(cc(Cc5cc(C(C)(C)C)cc(C3)c5O)c14)C(C)(C)C)c2O)C(C)(C)C.N#CC.OCC |
| Title of publication | Generating Flexibility in Inclusion Compounds that Possess Solvent-Accessible Voids: An Alternative Route to Control Pore Size in Three-Dimensional Nanoporous Molecular Crystals |
| Authors of publication | Oueslati, Issam; Paixão, José A.; Rodrigues, Vítor H.; Suwinska, Kinga; Lesniewska, Barbara; Shkurenko, Aleksander; Eusébio, M. Ermelinda S.; Vicens, Jacques; Maria, Teresa M. R.; Ramalho, Amílcar L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4512 |
| a | 36.094 Å |
| b | 12.017 Å |
| c | 26.253 Å |
| α | 90° |
| β | 116.11° |
| γ | 90° |
| Cell volume | 10225 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2241 |
| Residual factor for significantly intense reflections | 0.1702 |
| Weighted residual factors for significantly intense reflections | 0.4374 |
| Weighted residual factors for all reflections included in the refinement | 0.4506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.845 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179619 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83. |
4508312.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4508312.cif |
| 88996 | 2013-10-09 | cif/ Adding structures of 4508312 via cif-deposit CGI script. |
4508312.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.