Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4021918
Preview
| Coordinates | 4021918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6,16-Diacetyl-Tetramantan |
|---|---|
| Formula | C26 H32 O2 |
| Calculated formula | C26 H32 O2 |
| SMILES | [C@@H]12[C@H]3CC4(CC51[C@H]1[C@@H]6C7([C@H]2[C@@H]2C([C@H]6CC(C7)(C(=O)C)C2)C5)CC3[C@H]1C4)C(=O)C |
| Title of publication | Functionalized Nanodiamonds: Triamantane and [121]Tetramantane |
| Authors of publication | Peter R. Schreiner; Natalie A. Fokina; Boryslav A. Tkachenko; Heike Hausmann; Michael Serafin; Jeremy E. P. Dahl; Shenggao Liu; Robert M. K. Carlson; Andrey A. Fokin |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 6709 - 6720 |
| a | 9.614 ± 0.002 Å |
| b | 8.0531 ± 0.0018 Å |
| c | 12.265 ± 0.003 Å |
| α | 90° |
| β | 99.09 ± 0.03° |
| γ | 90° |
| Cell volume | 937.7 ± 0.4 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1023 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Weighted residual factors for all reflections included in the refinement | 0.185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4021918.cif |
| 178397 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19. |
4021918.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021918.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021918.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021918.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021918.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021918.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.