Crystallography Open Database

Information card for entry 1554063

Preview

Coordinates	1554063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 F4 I2 N O P
Calculated formula	C21 H17 F4 I2 N O P
Title of publication	Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I‒C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory
Authors of publication	Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	48
Pages of publication	27104
a	21.9816 ± 0.0016 Å
b	18.0739 ± 0.0014 Å
c	5.8075 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2307.3 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0192
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
236520 (current)	2019-11-24	cif/ Adding structures of 1554063 via cif-deposit CGI script.	1554063.cif