Crystallography Open Database

Information card for entry 4114530

Preview

Coordinates	4114530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H106 N3 O3 U
Calculated formula	C65 H106 N3 O3 U
SMILES	[U]12345Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C.C1CC(CCC1)C.C1CC(CCC1)C
Title of publication	Evidence for Alkane Coordination to an Electron-Rich Uranium Center
Authors of publication	Ingrid Castro-Rodriguez; Hidetaka Nakai; Peter Gantzel; Lev N. Zakharov; Arnold L. Rheingold; Karsten Meyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15734 - 15735
a	19.879 ± 0.007 Å
b	15.325 ± 0.005 Å
c	20.458 ± 0.007 Å
α	90°
β	92.102 ± 0.01°
γ	90°
Cell volume	6228 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0678
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114530.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114530.cif
67858	2012-10-05	cif/ Adding structures of 4114530 via cif-deposit CGI script.	4114530.cif