Crystallography Open Database

Information card for entry 7224066

Preview

Coordinates	7224066.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenyl trimethyloxyammonium phosphate
Chemical name	phenyl (trimethylammonio) phosphate
Formula	C9 H14 N O4 P
Calculated formula	C9 H14 N O4 P
SMILES	P(=O)(Oc1ccccc1)(O[N+](C)(C)C)[O-]
Title of publication	Oxyonium phosphobetaines ‒ unusually stable nucleophilic catalyst-phosphate complexes formed from H-phosphonates and N-oxides
Authors of publication	Materna, Magdalena; Stawinski, Jacek; Kiliszek, Agnieszka; Rypniewski, Wojciech; Sobkowski, Michal
Journal of publication	RSC Adv.
Year of publication	2016
a	6.208 ± 0.001 Å
b	7.218 ± 0.001 Å
c	12.496 ± 0.001 Å
α	90°
β	102.22°
γ	90°
Cell volume	547.25 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175318 (current)	2016-01-30	cif/ Adding structures of 7224065, 7224066 via cif-deposit CGI script.	7224066.cif