Crystallography Open Database

Information card for entry 4328998

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Structure parameters

Formula	C8 H13 N5 O9 U
Calculated formula	C8 H13 N5 O9 U
SMILES	[U]123(=O)(=O)([O]=C(n4ccc[n]14)N(CC)CC)(ON(=[O]3)=O)ON(=[O]2)=O
Title of publication	Steric Effects on Uranyl Complexation: Synthetic, Structural, and Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) Ion
Authors of publication	Debasish Das; Shanmugaperumal Kannan; Dilip K. Maity; Michael G. B. Drew
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4869 - 4876
a	8.3229 ± 0.0006 Å
b	18.0208 ± 0.0011 Å
c	10.6066 ± 0.0008 Å
α	90°
β	100.902 ± 0.008°
γ	90°
Cell volume	1562.12 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1015
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328998.cif
179392	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328998.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4328998.cif
78038	2013-04-01	cif/ Adding structures of 4328998 via cif-deposit CGI script.	4328998.cif