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Information card for entry 7038566
Preview
Coordinates | 7038566.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29.5 H31 I N6 Na O11.75 |
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Calculated formula | C29.5 H34 I N6 Na O11.75 |
SMILES | C(=O)(Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cc2[O]([Na]3456)CC[O]3CC[O]4CC[O]5CC[O]6c2c1)Nc1ccc(N(=O)=O)cc1.[I-].CC(=O)C.O |
Title of publication | Ion pair complexes and anion binding in the solution of a ditopic receptor. |
Authors of publication | Mäkelä, T; Rissanen, K. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 15 |
Pages of publication | 6481 - 6490 |
a | 22.1422 ± 0.0005 Å |
b | 7.22931 ± 0.00019 Å |
c | 42.6101 ± 0.0013 Å |
α | 90° |
β | 100.291 ± 0.003° |
γ | 90° |
Cell volume | 6711 ± 0.3 Å3 |
Cell temperature | 134.41 ± 0.1 K |
Ambient diffraction temperature | 134.41 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0423 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.0972 |
Weighted residual factors for all reflections included in the refinement | 0.1007 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7038566.html
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Users of the data should acknowledge the original authors of the
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