Crystallography Open Database

Information card for entry 2219372

2219371 << 2219372 >> 2219373

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Structure parameters

Chemical name	2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
Formula	C15 H20 Cl5 N S
Calculated formula	C15 H20 Cl5 N S
SMILES	Clc1c([S-])c(Cl)c(Cl)c(Cl)c1Cl.[NH2+]1C(CCCC1(C)C)(C)C
Title of publication	2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
Authors of publication	Baranowska, Katarzyna; Piwowarska, Natalia
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	9
Pages of publication	o1781
a	8.423 ± 0.0005 Å
b	10.5081 ± 0.0004 Å
c	11.6142 ± 0.0006 Å
α	110.946 ± 0.004°
β	102.614 ± 0.004°
γ	95.286 ± 0.004°
Cell volume	920.39 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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