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Information card for entry 7000024
Preview
Coordinates | 7000024.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Cu2((20)Py2N4)(H2O)4).(CU(H2O)6).4SO4.2H2O |
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Formula | C20 H56 Cu3 N6 O25 S3 |
Calculated formula | C20 H56 Cu3 N6 O25 S3 |
SMILES | [Cu]12([n]3c4C[NH]1CCC[NH]1Cc5[n]6c(C[NH](CCC[NH]2Cc3ccc4)[Cu]16([OH2])[OH2])ccc5)([OH2])[OH2].[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O |
Title of publication | Ditopic hexaazamacrocycles containing pyridine: synthesis, protonation and complexation studies. |
Authors of publication | Li, Feng; Delgado, Rita; Costa, Judite; Drew, Michael G. B.; Felix, Vitor |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 1 |
Pages of publication | 82 - 91 |
a | 12.644 ± 0.014 Å |
b | 22.78 ± 0.024 Å |
c | 13.771 ± 0.015 Å |
α | 90° |
β | 93.78 ± 0.01° |
γ | 90° |
Cell volume | 3958 ± 7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0957 |
Residual factor for significantly intense reflections | 0.0612 |
Weighted residual factors for significantly intense reflections | 0.1698 |
Weighted residual factors for all reflections included in the refinement | 0.1871 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
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/7000024.html
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Users of the data should acknowledge the original authors of the
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