Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216197
Preview
Coordinates | 7216197.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H76 Cl3 Hg2 N8 O2 |
---|---|
Calculated formula | C54 H76 Cl3 Hg2 N8 O2 |
SMILES | c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.O.[Cl-].c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.O |
Title of publication | A two-dimensional polydodecameric water‒chloride cluster enfolding (Hg‒Cl‒Hg)+concealed cascade cryptate |
Authors of publication | Pati, Anita; Athilakshmi, Jeyaraman; Ramkumar, Venkatachalam; Chand, Dillip Kumar |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 30 |
Pages of publication | 6827 |
a | 16.052 ± 0.009 Å |
b | 21.298 ± 0.012 Å |
c | 8.932 ± 0.005 Å |
α | 90° |
β | 99.1 ± 0.02° |
γ | 90° |
Cell volume | 3015 ± 3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1549 |
Residual factor for significantly intense reflections | 0.0871 |
Weighted residual factors for significantly intense reflections | 0.2432 |
Weighted residual factors for all reflections included in the refinement | 0.3047 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
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/7216197.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.