Crystallography Open Database

Information card for entry 2241292

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Structure parameters

Common name	tris(piperidinium) hydrogen sulfate sulfate
Chemical name	Tris(piperidinium) hydrogen sulfate sulfate
Formula	C15 H37 N3 O8 S2
Calculated formula	C15 H37 N3 O8 S2
SMILES	S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-].C1C[NH2+]CCC1.[NH2+]1CCCCC1.[NH2+]1CCCCC1
Title of publication	Crystal structure of tris(piperidinium) hydrogen sulfate sulfate
Authors of publication	Lukianova, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1444 - 1446
a	10.592 ± 0.004 Å
b	17.922 ± 0.005 Å
c	11.161 ± 0.004 Å
α	90°
β	99.25 ± 0.02°
γ	90°
Cell volume	2091.1 ± 1.2 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241292.cif 2241292.hkl
170173	2015-11-07	cif/ hkl/ Adding structures of 2241292 via cif-deposit CGI script.	2241292.cif 2241292.hkl