Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109002
Preview
| Coordinates | 4109002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H52 O6 |
|---|---|
| Calculated formula | C60 H52 O6 |
| SMILES | O(C)c1cccc(C(C#Cc2ccc(cc2)C#CC(c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)c1.c1ccccc1 |
| Title of publication | Rotational Dynamics in a Crystalline Molecular Gyroscope by Variable-Temperature 13C NMR,2H NMR, X-Ray Diffraction, and Force Field Calculations |
| Authors of publication | Tinh-Alfredo V. Khuong; Hung Dang; Peter D. Jarowski; Emily F. Maverick; Miguel A. Garcia-Garibay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 839 - 845 |
| a | 7.116 ± 0.004 Å |
| b | 10.145 ± 0.005 Å |
| c | 17.823 ± 0.009 Å |
| α | 77.253 ± 0.009° |
| β | 80.996 ± 0.008° |
| γ | 73.084 ± 0.008° |
| Cell volume | 1194.8 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.264 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.772 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109002.cif |
| 212012 | 2018-11-16 | cif/4/10/ Enhancement: adding references to suboptimal entries in entries 4109002, 4109017, 4109018, 4109238. |
4109002.cif |
| 178836 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109002.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109002.cif |
| 57753 | 2012-05-21 | cif/ Adding structures of 4109002 via cif-deposit CGI script. |
4109002.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.