Crystallography Open Database

Information card for entry 1552027

1552026 << 1552027 >> 1552028

Preview

Coordinates	1552027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H107 O8 U
Calculated formula	C79 H107 O8 U
SMILES	c12c(c3c(c(c1C)Cc1c(O[U](Oc4c(C2)cc(cc4C24CC5CC(CC(C2)C5)C4)C)(Oc2c(C3)cc(C)cc2C23CC4CC(CC(C4)C3)C2)([O]2CCCC2)=O)c(cc(c1)C)C12CC3CC(C2)CC(C1)C3)C)C.C1CCCO1.C1CCCO1.C1CCCO1
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	41.761 ± 0.002 Å
b	15.8422 ± 0.0006 Å
c	24.5005 ± 0.0015 Å
α	90°
β	124.439 ± 0.003°
γ	90°
Cell volume	13368.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216836 (current)	2019-07-08	cif/ Adding structures of 1552027 via cif-deposit CGI script.	1552027.cif