Crystallography Open Database

Information card for entry 2311666

Preview

Coordinates	2311666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N4 O4 P
Calculated formula	C14 H15 N4 O4 P
SMILES	P(=O)(Oc1ccccc1)(Nc1noc(c1)C)Nc1noc(c1)C
Title of publication	Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).
Authors of publication	Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 2
Pages of publication	176 - 185
a	9.2849 ± 0.0019 Å
b	10.835 ± 0.002 Å
c	15.295 ± 0.003 Å
α	89.96 ± 0.04°
β	84.78 ± 0.03°
γ	80.54 ± 0.02°
Cell volume	1511.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.0976
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
246076 (current)	2019-12-26	cif/ Adding structures of 2311666, 2311667, 2311668 via cif-deposit CGI script.	2311666.cif