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Information card for entry 7108220
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Coordinates | 7108220.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Ca-BTC-DMSO |
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Formula | C24 H28 Ca3 O18 S4 |
Calculated formula | C24 H28 Ca3 O18 S4 |
SMILES | CS(C)=O.O.[Ca+2].[O-]C(=O)c1cc(C(=O)[O-])cc(c1)C(=O)[O-].[Ca+2].[Ca+2].O=S(C)C.O.O=C([O-])c1cc(C(=O)[O-])cc(c1)C(=O)[O-].O=S(C)C |
Title of publication | Correlation between coordinated water content and proton conductivity in Ca-BTC-based metal-organic frameworks |
Authors of publication | Arijit Mallick; Tanay Kundu; Rahul Banerjee |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 8829 |
a | 15.547 ± 0.003 Å |
b | 13.6128 ± 0.0019 Å |
c | 18.981 ± 0.004 Å |
α | 90° |
β | 101.88 ± 0.02° |
γ | 90° |
Cell volume | 3931.1 ± 1.3 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0976 |
Residual factor for significantly intense reflections | 0.0809 |
Weighted residual factors for significantly intense reflections | 0.232 |
Weighted residual factors for all reflections included in the refinement | 0.2522 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
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/7108220.html
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Users of the data should acknowledge the original authors of the
structural data.