Crystallography Open Database

Information card for entry 1552026

1552025 << 1552026 >> 1552027

Preview

Coordinates	1552026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H86 N3 O3 U
Calculated formula	C67 H86 N3 O3 U
SMILES	[U]12345Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc6C12CC3CC(CC(C1)C3)C2)C.c1ccccc1C
Title of publication	The role of uranium-arene bonding in H2O reduction catalysis
Authors of publication	Dominik P. Halter; Frank W. Heinemann; Laurent Maron; Karsten Meyer
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	259 - 267
a	15.4665 ± 0.0005 Å
b	18.133 ± 0.0007 Å
c	19.847 ± 0.0007 Å
α	90°
β	92.049 ± 0.003°
γ	90°
Cell volume	5562.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
216835 (current)	2019-07-08	cif/ Adding structures of 1552026 via cif-deposit CGI script.	1552026.cif