Crystallography Open Database

Information card for entry 4315355

Preview

Coordinates	4315355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-(methoxycarbonyl)-(nitrato,O)-bis(triphenylphosphine)-palladium(II)
Formula	C38 H33 N O5 P2 Pd
Calculated formula	C38 H33 N O5 P2 Pd
SMILES	[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(ON(=O)=O)C(=O)OC
Title of publication	Catalytic Properties of [Pd(COOMe)nX2-n(PPh3)2] (n= 0, 1, 2; X = Cl, NO2, ONO2, OAc and OTs) in the Oxidative Carbonylation of MeOH
Authors of publication	Emanuele Amadio; Gianni Cavinato; Alessandro Dolmella; Luigi Toniolo
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3721 - 3729
a	11.011 ± 0.003 Å
b	19.446 ± 0.003 Å
c	16.276 ± 0.003 Å
α	90°
β	91.85 ± 0.03°
γ	90°
Cell volume	3483.2 ± 1.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
179233 (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 4/31/53.	4315355.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315355.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315355.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' ) &	4315355.cif
8510	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315355 via cif-deposit CGI script.	4315355.cif