Crystallography Open Database

Information card for entry 1554061

Preview

Coordinates	1554061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H15 F8 I4 O P
Calculated formula	C30 H15 F8 I4 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	8.6823 ± 0.0002 Å
b	12.8395 ± 0.0002 Å
c	15.127 ± 0.0003 Å
α	90.4885 ± 0.001°
β	97.5416 ± 0.001°
γ	105.886 ± 0.0011°
Cell volume	1606.12 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236517 (current)	2019-11-24	cif/ Adding structures of 1554061 via cif-deposit CGI script.	1554061.cif