Crystallography Open Database

Information card for entry 2108096

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Structure parameters

Formula	C14 H6 Br2 I2 O6 U
Calculated formula	C14 H6 Br2 I2 O6 U
SMILES	[U]123([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O[U]12([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O3)c1cc(I)cc(Br)c1)(=O)=O)c1cc(I)cc(Br)c1)(=O)=O
Title of publication	Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer
Authors of publication	Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	234 - 239
a	9.589 ± 0.004 Å
b	17.193 ± 0.008 Å
c	12.241 ± 0.006 Å
α	90°
β	101.085 ± 0.007°
γ	90°
Cell volume	1980.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199053 (current)	2017-07-25	cif/ hkl/ Adding structures of 2108096 via cif-deposit CGI script.	2108096.cif 2108096.hkl