Crystallography Open Database

Information card for entry 4112420

Preview

Coordinates	4112420.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Trimethylphenylammonium hyperoxide
Formula	C9 H14 N O2
Calculated formula	C9 H14 N O2
SMILES	O=[O-].[N+](C)(C)(C)c1ccccc1
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	7.0496 ± 0.0011 Å
b	9.9887 ± 0.0014 Å
c	12.55 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	883.7 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178895 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112420.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112420.cif
64809	2012-08-24	cif/ Adding structures of 4112420 via cif-deposit CGI script.	4112420.cif