Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4118220
Preview
| Coordinates | 4118220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C55 H54 O12 |
|---|---|
| Calculated formula | C55 H54 O12 |
| SMILES | O=C(OCc1ccccc1)c1cc(OC)c(OC)cc1c1cc(OC)c(OC)cc1c1cc(OC)c(OC)cc1c1cc(OC)c(OC)cc1C(=O)OCc1ccccc1.c1(ccccc1)C |
| Title of publication | Remarkable Effects of Terminal Groups and Solvents on Helical Folding of o-Phenylene Oligomers |
| Authors of publication | Shinji Ando; Eisuke Ohta; Atsuko Kosaka; Daisuke Hashizume; Hiroyuki Koshino; Takanori Fukushima; Takuzo Aida |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11084 - 11087 |
| a | 11.1381 ± 0.0002 Å |
| b | 13.5002 ± 0.0003 Å |
| c | 16.7786 ± 0.0003 Å |
| α | 83.763 ± 0.001° |
| β | 73.921 ± 0.001° |
| γ | 70.688 ± 0.001° |
| Cell volume | 2287.43 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118220.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4118220.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118220.cif |
| 75743 | 2013-03-13 | cif/ Adding structures of 4118220 via cif-deposit CGI script. |
4118220.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.