Crystallography Open Database

Information card for entry 4112419

Preview

Coordinates	4112419.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrabutylammonium superoxide ammoniate
Chemical name	Tetrabutylammonium hyperoxide ammoniate
Formula	C16 H43.5 N3.5 O2
Calculated formula	C16 H43.5 N3.5 O2
Title of publication	Tetraorganylammonium Superoxide Compounds: Close to Unperturbed Superoxide Ions in the Solid State
Authors of publication	Pascal D. C. Dietzel; Reinhard K. Kremer; Martin Jansen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4689 - 4696
a	23.56 ± 0.005 Å
b	13.386 ± 0.003 Å
c	15.539 ± 0.003 Å
α	90°
β	124.76 ± 0.03°
γ	90°
Cell volume	4026 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112419.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112419.cif
64808	2012-08-24	cif/ Adding structures of 4112419 via cif-deposit CGI script.	4112419.cif