Crystallography Open Database

Information card for entry 2021288

2021287 << 2021288 >> 2021289

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Structure parameters

Common name	Hydrogen dicytisinium triiodide
Chemical name	Hydrogen bis(6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) triiodide
Formula	C22 H31 I3 N4 O2
Calculated formula	C22 H31 I3 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-].[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	7.9767 ± 0.0003 Å
b	14.1131 ± 0.0006 Å
c	25.725 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2896 ± 0.2 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	0.0588
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	2021288.cif 2021288.hkl