Crystallography Open Database

Information card for entry 2021290

2021289 << 2021290 >> 2021291

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Structure parameters

Common name	Hydrogen dicytisinium bis(triodide) iodide
Chemical name	Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) bis(triodide) iodide
Formula	C22 H31 I7 N4 O2
Calculated formula	C22 H31 I7 N4 O2
SMILES	n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[n+]12c(O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[I-].II.II.[I-].[I-]
Title of publication	Different cationic forms of (‒)-cytisine in the crystal structures of its simple inorganic salts
Authors of publication	Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	7.8686 ± 0.0002 Å
b	19.4183 ± 0.0005 Å
c	21.855 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3339.33 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211615 (current)	2018-10-25	cif/ hkl/ Adding structures of 2021280, 2021281, 2021282, 2021283, 2021284, 2021285, 2021286, 2021287, 2021288, 2021289, 2021290, 2021291, 2021292 via cif-deposit CGI script.	2021290.cif 2021290.hkl