Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7063172
Preview
| Coordinates | 7063172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H49 B12 N O2 |
|---|---|
| Calculated formula | C18 H49 B12 N O2 |
| Title of publication | Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis |
| Authors of publication | Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2024 |
| a | 17.1 ± 0.03 Å |
| b | 15.16 ± 0.04 Å |
| c | 22.21 ± 0.04 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5758 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1093 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291281 (current) | 2024-04-19 | cif/ Adding structures of 7063172, 7063173, 7063174, 7063175 via cif-deposit CGI script. |
7063172.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.