Crystallography Open Database

Information card for entry 7230958

Preview

Coordinates	7230958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 I2 O6 U
Calculated formula	C14 H8 I2 O6 U
Title of publication	Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study
Authors of publication	Carter, Korey P.; Kalaj, Mark; Kerridge, Andrew; Cahill, Christopher L.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	34
Pages of publication	4916
a	5.0806 ± 0.0004 Å
b	17.9621 ± 0.0012 Å
c	9.3867 ± 0.0006 Å
α	90°
β	93.553 ± 0.008°
γ	90°
Cell volume	854.97 ± 0.1 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	0.0263
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
229137 (current)	2019-11-17	cif/ Updating files of 7230956, 7230957, 7230958, 7230959 Original log message: Adding full bibliography for 7230956--7230959.cif.	7230958.cif
208548	2018-06-20	cif/ Adding structures of 7230956, 7230957, 7230958, 7230959 via cif-deposit CGI script.	7230958.cif