Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7038012
Preview
Coordinates | 7038012.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H38 Br2 N2 Ni O2 S2 |
---|---|
Calculated formula | C36 H38 Br2 N2 Ni O2 S2 |
SMILES | [Ni]1234([S](c5c(cccc5)[N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)Br)C)[S](c1c(cccc1)[N]4=Cc1c(O2)c(cc(c1)C(C)(C)C)Br)C |
Title of publication | Preorganized tridentate analogues of mixed hydroxyoxime/carboxylate nickel extractants. |
Authors of publication | Roebuck, James W.; Turkington, Jennifer R.; Rogers, David M.; Bailey, Philip J.; Griffin, Violina; Fischmann, Adam J.; Nichol, Gary S.; Pelser, Max; Parsons, Simon; Tasker, Peter A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 9 |
Pages of publication | 3734 - 3742 |
a | 13.7437 ± 0.0002 Å |
b | 15.5676 ± 0.0002 Å |
c | 16.7018 ± 0.0003 Å |
α | 90° |
β | 94.7044 ± 0.0014° |
γ | 90° |
Cell volume | 3561.42 ± 0.09 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 7 |
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 | 0.0608 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for all reflections | 0.0649 |
Weighted residual factors for significantly intense reflections | 0.0493 |
Weighted residual factors for all reflections included in the refinement | 0.0458 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
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/7038012.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.