Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7000609
Preview
Coordinates | 7000609.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C72 H68 Cl2 Mn N12 O12 |
---|---|
Calculated formula | C72 H68 Cl2 Mn N12 O12 |
SMILES | C(=C\c1ccncc1)/c1cc[n](cc1)[Mn]([OH2])([n]1ccc(/C=C/c2ccncc2)cc1)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].n1ccc(/C=C/c2ccncc2)cc1.n1ccc(cc1)/C=C/c1ccncc1.Cl(=O)(=O)(=O)[O-].n1ccc(/C=C/c2ccncc2)cc1.n1ccc(/C=C/c2ccncc2)cc1 |
Title of publication | Combining hydrogen bonding and metal coordination for controlling topochemical [2 + 2] cycloaddition from multi-component assemblies |
Authors of publication | Briceño, Alexander; Hill, Yennifer; González, Teresa; Díaz de Delgado, Graciela |
Journal of publication | Dalton Transactions |
Year of publication | 2009 |
Journal issue | 9 |
Pages of publication | 1602 - 1610 |
a | 9.6305 ± 0.0019 Å |
b | 13.778 ± 0.002 Å |
c | 14.123 ± 0.002 Å |
α | 80.66 ± 0.03° |
β | 74.33 ± 0.02° |
γ | 87.61 ± 0.03° |
Cell volume | 1780.4 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1358 |
Residual factor for significantly intense reflections | 0.0709 |
Weighted residual factors for significantly intense reflections | 0.1563 |
Weighted residual factors for all reflections included in the refinement | 0.1952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
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/7000609.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.