Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7029398
Preview
Coordinates | 7029398.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H46 F6 N3 Ni P |
---|---|
Calculated formula | C34 H46 F6 N3 Ni P |
SMILES | [Ni]1234([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Anion exchange in [Ni(η(5)-C5H4R)(Cl)(NHC)]. Counterion effect on the structure and catalytic activity. |
Authors of publication | Buchowicz, Włodzimierz; Banach, Lukasz; Conder, Joanna; Guńka, Piotr A; Kubicki, Dominik; Buchalski, Piotr |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 15 |
Pages of publication | 5847 - 5857 |
a | 10.3048 ± 0.0008 Å |
b | 18.3915 ± 0.001 Å |
c | 19.1066 ± 0.001 Å |
α | 75.91 ± 0.005° |
β | 86.934 ± 0.005° |
γ | 81.371 ± 0.005° |
Cell volume | 3471.9 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0646 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1051 |
Weighted residual factors for all reflections included in the refinement | 0.1151 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.7107 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/7029398.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.