Crystallography Open Database

Information card for entry 7223890

Preview

Coordinates	7223890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H23 N O5 P
Calculated formula	C11 H23 N O5 P
SMILES	[C@]1(CC[C@@](C)(CO)[N]1=O)(C)P(=O)(OCC)OCC.[C@@]1(CC[C@](C)(CO)[N]1=O)(C)P(=O)(OCC)OCC
Title of publication	β-Phosphorus hyperfine coupling constant in nitroxides: 5. Solvent effect
Authors of publication	Audran, Gérard; Bosco, Lionel; Brémond, Paul; Butscher, Teddy; Franconi, Jean-Michel; Kabitaev, Kuanysh; Marque, Sylvain R. A.; Mellet, Philippe; Parzy, Elodie; Santelli, Maurice; Thiaudière, Eric; Viel, Stéphane
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	7
Pages of publication	5653
a	10.3979 ± 0.0002 Å
b	13.6246 ± 0.0003 Å
c	13.7301 ± 0.0002 Å
α	90°
β	130.745 ± 0.001°
γ	90°
Cell volume	1473.65 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0764
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
174503 (current)	2016-01-15	cif/ Adding structures of 7223890 via cif-deposit CGI script.	7223890.cif