Crystallography Open Database

Information card for entry 1554603

Preview

Coordinates	1554603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H62 I N12 O2 U Zn
Calculated formula	C62 H62 I N12 O2 U Zn
SMILES	c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5ccc(C(C)(C)c6ccc(C=Nc7cc(C)c(C)cc7[N]7=Cc8ccc(C1(C)C)n8[U]47(n23)([n]1ccccc1)(=O)=[O][Zn]([n]1ccccc1)([n]1ccccc1)I)[nH]6)[nH]5.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	13.273 ± 0.0001 Å
b	16.4368 ± 0.0001 Å
c	27.8646 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6079.1 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	1554603.cif