Crystallography Open Database

Information card for entry 1543986

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Structure parameters

Chemical name	1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide
Formula	C7 H13 I3 N2
Calculated formula	C7 H13 I3 N2
SMILES	I[I-]I.c1(cc(C)[n+](C)n1C)C
Title of publication	1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide
Authors of publication	Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	8
Pages of publication	x161331
a	9.6719 ± 0.0007 Å
b	13.4005 ± 0.0009 Å
c	11.1874 ± 0.0008 Å
α	90°
β	112.994 ± 0.002°
γ	90°
Cell volume	1334.77 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.235
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
186052 (current)	2016-08-27	cif/ hkl/ Adding structures of 1543986 via cif-deposit CGI script.	1543986.cif 1543986.hkl