Crystallography Open Database

Information card for entry 4314829

Preview

Coordinates	4314829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H50 N2 O2 U
Calculated formula	C30 H50 N2 O2 U
SMILES	[U]123456789([N](=C(N1C(C)C)C)C(C)C)(OC(=O)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
Title of publication	Reaction Chemistry of the U3+ Metallocene Amidinate (C5Me5)2[iPrNC(Me)NiPr]U Including the Isolation of a Uranium Complex of a Monodentate Acetate
Authors of publication	William J. Evans; Justin R. Walensky; Joseph W. Ziller
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1743 - 1749
a	9.5795 ± 0.0006 Å
b	17.4341 ± 0.0011 Å
c	17.852 ± 0.0011 Å
α	90°
β	101.438 ± 0.001°
γ	90°
Cell volume	2922.2 ± 0.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0299
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179228 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48.	4314829.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314829.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314829.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314829.cif
7972	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314829 via cif-deposit CGI script.	4314829.cif