Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1572227
Preview
Coordinates | 1572227.cif |
---|---|
Original IUCr paper | HTML |
Formula | H2 O |
---|---|
Calculated formula | H2 O |
Title of publication | Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data. |
Authors of publication | Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof |
Journal of publication | IUCrJ |
Year of publication | 2024 |
Journal volume | 11 |
Journal issue | 5 |
a | 4.3815 ± 0.0013 Å |
b | 4.3815 ± 0.0013 Å |
c | 7.183 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 119.42 ± 0.08 Å3 |
Cell temperature | 81.15 K |
Ambient diffraction temperature | 81.15 K |
Number of distinct elements | 2 |
Space group number | 194 |
Hermann-Mauguin space group symbol | P 63/m m c |
Hall space group symbol | -P 6c 2c |
Residual factor for all reflections | 0.2303 |
Residual factor for significantly intense reflections | 0.2096 |
Weighted residual factors for significantly intense reflections | 0.2372 |
Weighted residual factors for all reflections included in the refinement | 0.2392 |
Goodness-of-fit parameter for significantly intense reflections | 10.6381 |
Goodness-of-fit parameter for all reflections included in the refinement | 9.2439 |
Diffraction radiation probe | electron |
Diffraction radiation wavelength | 0.0251 Å |
Diffraction radiation type | electron |
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/1572227.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.