Crystallography Open Database

Information card for entry 4060838

Preview

Coordinates	4060838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 F3 N4 O3 Pd S
Calculated formula	C34 H33 F3 N4 O3 Pd S
SMILES	[Pd]1(C(=Nc2c(cccc2C)C)c2c([NH2]1)cccc2)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis and Reactivity toward Isonitriles of (2-Aminoaryl)palladium(II) Complexes
Authors of publication	José Vicente; José-Antonio Abad; Andrew D. Frankland; Joaquín López-Serrano; M. Carmen Ramírez de Arellano; Peter G. Jones
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Pages of publication	272 - 282
a	12.3735 ± 0.0006 Å
b	20.9499 ± 0.0013 Å
c	13.3414 ± 0.0007 Å
α	90°
β	98.804 ± 0.004°
γ	90°
Cell volume	3417.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0464
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178497 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/08.	4060838.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060838.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060838.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' ) &	4060838.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4060838.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060838.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4060838.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060838.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060838.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060838.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060838.cif