Crystallography Open Database

Information card for entry 2021289

2021288 << 2021289 >> 2021290

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Structure parameters

Common name	Hydrogen dicytisinium triiodide diiodide
Chemical name	Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) triiodide diiodide
Formula	C22 H31 I5 N4 O2
Calculated formula	C22 H31 I5 N4 O2
SMILES	[n+]12c(O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[I-].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	7.8269 ± 0.0002 Å
b	19.3211 ± 0.0006 Å
c	19.9592 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3018.32 ± 0.14 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0351
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2021289.cif 2021289.hkl