Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508190
Preview
| Coordinates | 1508190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C56 H90 Ge O |
|---|---|
| Calculated formula | C56 H90 Ge O |
| SMILES | [Ge](=O)(c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC)c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC |
| Title of publication | A stable germanone as the first isolated heavy ketone with a terminal oxygen atom. |
| Authors of publication | Li, Liangchun; Fukawa, Tomohide; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 361 - 365 |
| a | 25.3767 ± 0.0002 Å |
| b | 10.9823 ± 0.0001 Å |
| c | 18.0763 ± 0.0002 Å |
| α | 90° |
| β | 90.2057 ± 0.0004° |
| γ | 90° |
| Cell volume | 5037.73 ± 0.08 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508190.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508190.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508190.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508190.cif |
| 62736 | 2012-07-09 | cif/ Adding structures of 1508190 via cif-deposit CGI script. |
1508190.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.