Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126715
Preview
Coordinates | 4126715.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H37 O2 |
---|---|
Calculated formula | C29 H37 O2 |
Title of publication | Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers. |
Authors of publication | Fokin, Andrey A.; Zhuk, Tatyana S.; Blomeyer, Sebastian; Pérez, Cristóbal; Chernish, Lesya V.; Pashenko, Alexander E.; Antony, Jens; Vishnevskiy, Yury V.; Berger, Raphael J. F.; Grimme, Stefan; Logemann, Christian; Schnell, Melanie; Mitzel, Norbert W.; Schreiner, Peter R. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
a | 10.4074 ± 0.0004 Å |
b | 13.5526 ± 0.0006 Å |
c | 14.7595 ± 0.0006 Å |
α | 90° |
β | 102.749 ± 0.002° |
γ | 90° |
Cell volume | 2030.46 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0803 |
Residual factor for significantly intense reflections | 0.0528 |
Weighted residual factors for significantly intense reflections | 0.1106 |
Weighted residual factors for all reflections included in the refinement | 0.1214 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4126715.html
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.