Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549119
Preview
Coordinates | 1549119.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H30 Cl F4 I Ni P2 |
---|---|
Calculated formula | C18 H30 Cl F4 I Ni P2 |
SMILES | Ic1c([Ni](Cl)([P](CC)(CC)CC)[P](CC)(CC)CC)c(F)c(F)c(F)c1F |
Title of publication | Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides. |
Authors of publication | Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 15 |
Pages of publication | 3767 - 3781 |
a | 9.2736 ± 0.0002 Å |
b | 13.2118 ± 0.0003 Å |
c | 9.817 ± 0.0002 Å |
α | 90° |
β | 95.22 ± 0.002° |
γ | 90° |
Cell volume | 1197.8 ± 0.04 Å3 |
Cell temperature | 110.05 ± 0.1 K |
Ambient diffraction temperature | 110.05 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0312 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections included in the refinement | 0.0655 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549119.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.