Crystallography Open Database

Information card for entry 4341836

Preview

Coordinates	4341836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H87 B F20 N4 O3 U
Calculated formula	C94 H87 B F20 N4 O3 U
SMILES	[U]12345(Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)CC(C)(C)C)Cc2c(O1)c(cc(c2)C)CC(C)(C)C)cc(cc6CC(C)(C)C)C)=NC(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
Title of publication	A Series of Uranium (IV, V, VI) Tritylimido Complexes, Their Molecular and Electronic Structures and Reactivity with CO2.
Authors of publication	Schmidt, Anna-Corina; Heinemann, Frank W.; Maron, Laurent; Meyer, Karsten
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141126065822007
a	14.6718 ± 0.0016 Å
b	31.392 ± 0.003 Å
c	18.5045 ± 0.0019 Å
α	90°
β	99.962 ± 0.003°
γ	90°
Cell volume	8394.2 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0455
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4341836.cif
128244	2014-12-06	cif/ Adding structures of 4341833, 4341834, 4341835, 4341836, 4341837, 4341838 via cif-deposit CGI script.	4341836.cif