Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4113947
Preview
| Coordinates | 4113947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H44 F |
|---|---|
| Calculated formula | C60 H44 F |
| Title of publication | Molecular Compasses and Gyroscopes with Polar Rotors: Synthesis and Characterization of Crystalline Forms |
| Authors of publication | Zaira Dominguez; Tinh-A. V. Khuong; Hung Dang; Carlos N. Sanrame; Jose E. Nuñez; Miguel A. Garcia-Garibay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8827 - 8837 |
| a | 8.464 ± 0.002 Å |
| b | 9.475 ± 0.003 Å |
| c | 14.53 ± 0.004 Å |
| α | 78.232 ± 0.005° |
| β | 76.32 ± 0.005° |
| γ | 74.486 ± 0.005° |
| Cell volume | 1078.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4113947.cif |
| 178910 | 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 4/11/39. |
4113947.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113947.cif |
| 67223 | 2012-09-20 | cif/ Adding structures of 4113947 via cif-deposit CGI script. |
4113947.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.