Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7016268
Preview
Coordinates | 7016268.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C94 H108 Mn12 N24 O42 |
---|---|
Calculated formula | C94 H108 Mn12 N24 O42 |
SMILES | c12ccccc1C=[N]1O[Mn]345([N](O[Mn]678[N](O[Mn]1([N](=N#N)[Mn]19%10[O]%11[Mn]%12([N]6=N#N)([N](=Cc6c(cccc6)O%12)O[Mn]6%11([N](O%10)=Cc%10c(O6)cccc%10)([OH]C)[OH2])([O]5[N]1=Cc1c(cccc1)O9)[OH]C)([O]37)O2)=Cc1c(O8)cccc1)=Cc1c(O4)cccc1)[OH]C.CO.CO.O |
Title of publication | Building of a novel Mn(12) Single Molecule Magnet by assembly of anisotropic {Mn(3)(μ(3)-O)(salox)(3)}(+) triangles. |
Authors of publication | Cordero, Beatriz; Roubeau, Olivier; Teat, Simon J.; Escuer, Albert |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 27 |
Pages of publication | 7127 - 7129 |
a | 12.3924 ± 0.0004 Å |
b | 14.1267 ± 0.0004 Å |
c | 18.9933 ± 0.0006 Å |
α | 85.301 ± 0.001° |
β | 73.171 ± 0.001° |
γ | 66.34 ± 0.001° |
Cell volume | 2912.89 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0407 |
Residual factor for significantly intense reflections | 0.038 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1107 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
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/7016268.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.