Crystallography Open Database

Information card for entry 7721099

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Coordinates	7721099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 N9 O15.5 Th
Calculated formula	C34 H33 N9 O14 Th
Title of publication	Competitive Coordination of Uranium(VI) and Thorium(IV) by Tetradentate Phenanthroline Ligands: Structural and Spectroscopic Investigation of U(VI)-Th(IV) Mixed Ion Pair Formation
Authors of publication	Gutorova, Svetlana; Matveev, Petr I.; Evsiunina, Mariia V.; Wang, Qiushi; Lemport, Pavel S.; Kalle, Paulina; Koshelev, Daniil S.; Utochnikova, Valentina V.; Averin, Alexey A.; Poliakova, Tatiana R.; Gerasimov, Mikhail A.; Petrov, Vladimir G.; Ustynyuk, Yuri; Kalmykov, Stepan; Nenajdenko, Valentine
Journal of publication	Dalton Transactions
Year of publication	2026
a	13.0013 ± 0.0004 Å
b	10.9427 ± 0.0003 Å
c	28.4236 ± 0.0009 Å
α	90°
β	101.273 ± 0.001°
γ	90°
Cell volume	3965.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0465
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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