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Information card for entry 7108023
Preview
Coordinates | 7108023.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | H1a |
---|---|
Formula | C83 H80 N24 Ni O18 S |
Calculated formula | C83 H80 N24 Ni O18 S |
SMILES | [Ni]123([n]4c(cccc4)c4[n]1cc(cc4)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1)([n]1c(cccc1)c1[n]2cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1)[n]1c(cccc1)c1[n]3cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1.S(=O)(=O)([O-])[O-].O=CN(C)C.O=CN(C)C.N#CC |
Title of publication | Ion-pair triple helicates and mesocates self-assembled from ditopic 2,2'-bipyridine-bis(urea) ligands and Ni(II) or Fe(II) sulfate salts |
Authors of publication | Radu Custelcean; Peter V. Bonnesen; Benjamin D. Roach; Nathan C. Duncan |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 7438 |
a | 13.867 ± 0.003 Å |
b | 18.673 ± 0.004 Å |
c | 18.691 ± 0.004 Å |
α | 74.412 ± 0.004° |
β | 77.467 ± 0.004° |
γ | 69.753 ± 0.004° |
Cell volume | 4332.4 ± 1.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1407 |
Residual factor for significantly intense reflections | 0.0901 |
Weighted residual factors for significantly intense reflections | 0.2471 |
Weighted residual factors for all reflections included in the refinement | 0.2797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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/7108023.html
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Users of the data should acknowledge the original authors of the
structural data.