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Information card for entry 7045379
Preview
Coordinates | 7045379.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H26 Cl2 N6 O2 |
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Calculated formula | C14 H26 Cl2 N6 O2 |
SMILES | C(Cc1nnc(CC[NH+]2CCOCC2)nn1)[NH+]1CCOCC1.[Cl-].[Cl-] |
Title of publication | Halide and hydroxide anion binding in water. |
Authors of publication | Savastano, M.; Bazzicalupi, C.; García-Gallarín, C; Giorgi, C.; López de la Torre, M D; Pichierri, F.; Bianchi, A.; Melguizo, M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2018 |
Journal volume | 47 |
Journal issue | 10 |
Pages of publication | 3329 - 3338 |
a | 5.8409 ± 0.0002 Å |
b | 13.9837 ± 0.0007 Å |
c | 11.5093 ± 0.0005 Å |
α | 90 ± 0.005° |
β | 103.017 ± 0.004° |
γ | 90 ± 0.005° |
Cell volume | 915.89 ± 0.07 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0882 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.0816 |
Weighted residual factors for all reflections included in the refinement | 0.0964 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
229244 (current) | 2019-11-17 | cif/ Updating files of 7045377, 7045378, 7045379, 7045380, 7045381 Original log message: Adding full bibliography for 7045377--7045381.cif. |
7045379.cif |
205621 | 2018-01-25 | cif/ Adding structures of 7045377, 7045378, 7045379, 7045380, 7045381 via cif-deposit CGI script. |
7045379.cif |
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Users of the data should acknowledge the original authors of the
structural data.