Crystallography Open Database

Information card for entry 7240623

Preview

Coordinates	7240623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N7 O15 Th
Calculated formula	C27 H25 N7 O15 Th
SMILES	[Th]123456(OC(=O)c7[n]4c(C(=O)O1)ccc7)(OC(=O)c1[n]6c(C(=O)O3)ccc1)OC(=O)c1[n]5c(C(=O)O2)ccc1.O.O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.O
Title of publication	Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.
Authors of publication	Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	25
Pages of publication	14293 - 14308
a	9.8122 ± 0.0006 Å
b	20.4453 ± 0.0011 Å
c	15.9721 ± 0.0008 Å
α	90°
β	104.283 ± 0.002°
γ	90°
Cell volume	3105.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0399
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
253995 (current)	2020-07-06	cif/ Updating files of 7240623, 7240624, 7240625, 7240626 Original log message: Adding full bibliography for 7240623--7240626.cif.	7240623.cif
252641	2020-06-04	cif/ Adding structures of 7240623, 7240624, 7240625, 7240626 via cif-deposit CGI script.	7240623.cif