Crystallography Open Database

Information card for entry 1554601

Preview

Coordinates	1554601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H73 Ca I N11 O4 U
Calculated formula	C65 H73 Ca I N11 O4 U
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][Ca]([n]1ccccc1)([n]1ccccc1)([O]1CCCC1)([O]1CCCC1)I)[nH]6)[nH]5
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	17.4073 ± 0.0007 Å
b	15.531 ± 0.0004 Å
c	33.3439 ± 0.0015 Å
α	90°
β	114.157 ± 0.005°
γ	90°
Cell volume	8225.2 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
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	0.1315
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.2758
Weighted residual factors for all reflections included in the refinement	0.2816
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
237415 (current)	2019-11-24	cif/ Adding structures of 1554601, 1554602, 1554603, 1554604, 1554605, 1554606, 1554607, 1554608, 1554609 via cif-deposit CGI script.	1554601.cif