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Information card for entry 4325739
Preview
Coordinates | 4325739.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C80 H152 Cl2 N48 Na2 O56 |
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Calculated formula | C80 H88 Cl2 N48 Na2 O32 |
SMILES | [OH2][Na]1([OH2])([O]=C2N3C4C5N2CN2C(N6C7(C2(C)N2CN5C(N4CN4C5C8N(CN9C(N%10CN%11C(N%12C%13C%11N(C(N%13CN%11C%13C(N(C6)C(N%13C%12)=O)N(CN7C2=O)C%11=O)=O)CN2C%10(C9(C)N(C2=O)CN8C4=O)C)=O)=O)C(N5C3)=O)=O)C)=[O]1)([OH2])[OH2].[Cl-] |
Title of publication | Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril |
Authors of publication | Wen-Jian Chen; Da-Hai Yu; Xin Xiao; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Gang Wei |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 6956 - 6964 |
a | 22.947 ± 0.005 Å |
b | 31.395 ± 0.006 Å |
c | 32.718 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 23571 ± 8 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
Space group number | 70 |
Hermann-Mauguin space group symbol | F d d d :2 |
Hall space group symbol | -F 2uv 2vw |
Residual factor for all reflections | 0.1081 |
Residual factor for significantly intense reflections | 0.0787 |
Weighted residual factors for significantly intense reflections | 0.2197 |
Weighted residual factors for all reflections included in the refinement | 0.235 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/4325739.html
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Users of the data should acknowledge the original authors of the
structural data.