Crystallography Open Database

Information card for entry 1564664

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Coordinates	1564664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N8 O4 Pu
Calculated formula	C36 H52 N8 O4 Pu
SMILES	c1cc2[n]([Pu]345(ON2C(C)(C)C)([n]2ccccc2N(C(C)(C)C)O3)([n]2ccccc2N(O4)C(C)(C)C)[n]2ccccc2N(O5)C(C)(C)C)cc1
Title of publication	Complexation and redox chemistry of neptunium, plutonium and americium with a hydroxylaminato ligand
Authors of publication	Su, Jing; Cheisson, Thibault; McSkimming, Alex; Goodwin, Conrad A. P.; DiMucci, Ida M.; Albrecht-Schönzart, Thomas; Scott, Brian L.; Batista, Enrique R.; Gaunt, Andrew J.; Kozimor, Stosh A.; Yang, Ping; Schelter, Eric J.
Journal of publication	Chemical Science
Year of publication	2021
a	17.55 ± 0.004 Å
b	10.078 ± 0.002 Å
c	21.29 ± 0.005 Å
α	90°
β	98.496 ± 0.016°
γ	90°
Cell volume	3724.2 ± 1.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.4
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
269185 (current)	2021-09-18	cif/ Adding structures of 1564664, 1564665 via cif-deposit CGI script.	1564664.cif