Crystallography Open Database

Information card for entry 8105307

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Coordinates	8105307.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nicotin-1,1'-diium tetrachloridozincate(II) monohydrate
Chemical name	3-((1<i>R</i>,2<i>S</i>)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridozincate(II) monohydrate
Formula	C10 H18 Cl4 N2 O Zn
Calculated formula	C10 H18 Cl4 N2 O Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1cc(ccc1)[C@H]1[NH+](CCC1)C.O
Title of publication	The crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridozincate(II) monohydrate, C10H18Cl4ZnN2O
Authors of publication	Reiss, Guido J.; Sergeeva, Alena
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	851 - 854
a	7.0752 ± 0.0001 Å
b	7.5085 ± 0.0001 Å
c	29.3383 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1558.57 ± 0.04 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	6
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	0.0352
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275548 (current)	2022-05-19	cif/ Adding structures of 8105307 via cif-deposit CGI script.	8105307.cif