Crystallography Open Database

Information card for entry 4306817

Preview

Coordinates	4306817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H57 N2 U
Calculated formula	C45 H57 N2 U
SMILES	[U]12345678(=Nc9c(cccc9C(C)C)C(C)C)(N=C(c9ccccc9)c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Probing the Chemistry, Electronic Structure and Redox Energetics in Organometallic Pentavalent Uranium Complexes
Authors of publication	Christopher R. Graves; Anthony E. Vaughn; Eric J. Schelter; Brian L. Scott; Joe D. Thompson; David E. Morris; Jaqueline L. Kiplinger
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11879 - 11891
a	10.424 ± 0.0009 Å
b	19.0426 ± 0.0017 Å
c	19.6998 ± 0.0018 Å
α	90°
β	98.987 ± 0.001°
γ	90°
Cell volume	3862.4 ± 0.6 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
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	0.084
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306817.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306817.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306817.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306817.cif