Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4349084
Preview
Coordinates | 4349084.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H49 Br2 Cl N4 Ni2 O11 |
---|---|
Calculated formula | C34 H49 Br2 Cl N4 Ni2 O11 |
SMILES | [Ni]1234([OH]c5c(cc(Br)cc5)C[N]4(Cc4cc(cc5c4[O]1[Ni]14(Oc6ccc(Br)cc6C[N]1(C5)CC[N]4(C)C)([OH2])[O]=C(O2)CC)C)CC[N]3(C)C)[OH2].Cl(=O)(=O)(=O)[O-] |
Title of publication | A Bioinspired Dinickel(II) Hydrolase: Solvent Vapor-Induced Hydrolysis of Carboxyesters under Ambient Conditions. |
Authors of publication | Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath |
Journal of publication | Inorganic chemistry |
Year of publication | 2016 |
Journal volume | 55 |
Journal issue | 24 |
Pages of publication | 12696 - 12706 |
a | 11.691 ± 0.005 Å |
b | 16.065 ± 0.005 Å |
c | 21.41 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90.752 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 4021 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.1602 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1202 |
Weighted residual factors for all reflections included in the refinement | 0.1522 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
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/4349084.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.