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Information card for entry 4021917
Preview
| Coordinates | 4021917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-Acetyl-Triamantan |
|---|---|
| Formula | C20 H26 O |
| Calculated formula | C20 H26 O |
| SMILES | O=C(C12C[C@@H]3[C@@H]4C5([C@@H]6[C@@H](C3CC3[C@H]4CC(C[C@H]63)C5)C1)C2)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 | 6.5969 ± 0.0008 Å |
| b | 9.805 ± 0.0012 Å |
| c | 11.5438 ± 0.0015 Å |
| α | 87.85 ± 0.015° |
| β | 83.935 ± 0.015° |
| γ | 88.231 ± 0.015° |
| Cell volume | 741.71 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| 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. |
4021917.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. |
4021917.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021917.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021917.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021917.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. |
4021917.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021917.cif |
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Users of the data should acknowledge the original authors of the
structural data.