Crystallography Open Database

Information card for entry 1554609

Preview

Coordinates	1554609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C312 H312 Cs6 N60 O12 U6
Calculated formula	C312 H312 Cs6 N60 O12 U6
SMILES	c12ccc3C=Nc4cc(C)c(C)cc4N=Cc4[n-]c(cc4)C(C)(C)c4[nH]c(cc4)/C=[NH+]/c4cc(C)c(C)cc4[N]4[U](n13)(n1c(C=4)ccc1C2(C)C)([n]1ccccc1)(=O)=O.[Cs+].c1ccccn1
Title of publication	Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study
Authors of publication	Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	42
Pages of publication	9740
a	27.7671 ± 0.0004 Å
b	27.7671 ± 0.0004 Å
c	35.7644 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	23880.5 ± 0.6 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237415 (current)	2019-11-24	cif/ Adding structures of 1554601, 1554602, 1554603, 1554604, 1554605, 1554606, 1554607, 1554608, 1554609 via cif-deposit CGI script.	1554609.cif