Crystallography Open Database

Information card for entry 4315195

Preview

Coordinates	4315195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 Cl8 N4 O4 Pd2
Calculated formula	C40 H48 Cl8 N4 O4 Pd2
SMILES	C1(N(CCN1Cc1ccccc1OC)Cc1ccccc1OC)=[Pd]1([Cl][Pd](=C2N(CCN2Cc2ccccc2OC)Cc2ccccc2OC)(Cl)[Cl]1)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Biscarbene Palladium(II) Complexes. Reactivity of Saturated Versus Unsaturated N-Heterocyclic Carbenes
Authors of publication	Ching-Feng Fu; Chun-Chin Lee; Yi-Hung Liu; Shie-Ming Peng; Stefan Warsink; Cornelis J. Elsevier; Jwu-Ting Chen; Shiuh-Tzung Liu
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3011 - 3018
a	10.132 ± 0.0001 Å
b	13.9446 ± 0.0002 Å
c	17.1902 ± 0.0002 Å
α	90°
β	106.787 ± 0.001°
γ	90°
Cell volume	2325.25 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0571
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
179231 (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 4/31/51.	4315195.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315195.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315195.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' ) &	4315195.cif
8338	2011-02-04	../uploads/cif-deposit/cod/cif Adding structures of 4315195 via cif-deposit CGI script.	4315195.cif