Crystallography Open Database

Information card for entry 1519324

1519323 << 1519324 >> 1519325

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Coordinates	1519324.cif
External links	PubChem

Structure parameters

Formula	C16 H37 N O4 S
Calculated formula	C16 H37 N O4 S
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O
Title of publication	Tetrabutylammonium hydrogen sulfate
Authors of publication	Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	116
a	21.7299 ± 0.0004 Å
b	21.3998 ± 0.0004 Å
c	17.088 ± 0.0004 Å
α	90°
β	91.318 ± 0.003°
γ	90°
Cell volume	7944.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1357
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519324.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519324.cif
135675	2015-05-07	cif/ Adding structures of 1519324 via cif-deposit CGI script.	1519324.cif