Crystallography Open Database

Information card for entry 4500836

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Coordinates	4500836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H143 Ca2 N25 O71 U8
Calculated formula	C87 H131 Ca2 N25 O71 U8
Title of publication	Uranyl Ion Complexation by Aliphatic Dicarboxylic Acids in the Presence of Cucurbiturils as Additional Ligands or Structure-Directing Agents
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2606
a	11.4855 ± 0.0006 Å
b	17.7608 ± 0.0009 Å
c	17.8932 ± 0.0004 Å
α	81.984 ± 0.003°
β	81.888 ± 0.003°
γ	71.627 ± 0.002°
Cell volume	3411.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0531
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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