Crystallography Open Database

Information card for entry 7721095

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Coordinates	7721095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46 Cl3 N8 O14 Th
Calculated formula	C43 H46 Cl3 N8 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	12.1106 ± 0.0008 Å
b	25.9428 ± 0.0018 Å
c	16.7328 ± 0.0011 Å
α	90°
β	99.142 ± 0.002°
γ	90°
Cell volume	5190.4 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0731
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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