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Information card for entry 7216058
Preview
Coordinates | 7216058.cif |
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Original paper (by DOI) | HTML |
Common name | 6,6'-diisoquinolin-2,2'-ium dichloride dihydrate |
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Chemical name | 6,6'-diisoquinolin-2,2'-ium dichloride dihydrate |
Formula | C18 H18 Cl2 N2 O2 |
Calculated formula | C18 H18 Cl2 N2 O2 |
Title of publication | Hydrogen-bonding, π-stacking and Cl—anion‒π interactions of linear bipyridinium cations with phosphate, chloride and [CoCl4]2‒ anions |
Authors of publication | Dorn, Thomas; Janiak, Christoph; Abu-Shandi, Khalid |
Journal of publication | CrystEngComm |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 106 |
Pages of publication | 633 |
a | 4.9715 ± 0.0019 Å |
b | 9.162 ± 0.004 Å |
c | 10.233 ± 0.004 Å |
α | 109.757 ± 0.007° |
β | 92.325 ± 0.007° |
γ | 98.082 ± 0.007° |
Cell volume | 432.4 ± 0.3 Å3 |
Cell temperature | 207 ± 2 K |
Ambient diffraction temperature | 207 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1561 |
Residual factor for significantly intense reflections | 0.0686 |
Weighted residual factors for significantly intense reflections | 0.1079 |
Weighted residual factors for all reflections included in the refinement | 0.1355 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.815 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoK\α |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180491 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60. |
7216058.cif |
114326 | 2014-05-23 | cif/ Adding structures of 7216056, 7216057, 7216058, 7216059, 7216060 via cif-deposit CGI script. |
7216058.cif |
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Users of the data should acknowledge the original authors of the
structural data.