Crystallography Open Database

Information card for entry 4300171

Preview

Coordinates	4300171.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C35 H43 I3 N4 O2 Pd
Calculated formula	C35 H43 I3 N4 O2 Pd
SMILES	C1(=O)C(=C(C2=Cc3c(c(c4=Cc5c(c(c6=CC7=[N]([Pd](N12)([n]34)[n]56)C(=O)C(=C7CC)CC)CC)CC)CC)CC)CC)CC.[I-](I)I
Title of publication	Redox Characteristics of Nickel and Palladium Complexes of the Open-Chain Tetrapyrrole Octaethylbilindione: A Biliverdin Model
Authors of publication	Pamela A. Lord; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1128 - 1134
a	15.2236 ± 0.0006 Å
b	16.7638 ± 0.0007 Å
c	14.6289 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3733.4 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4300171.cif
179039	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/01.	4300171.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300171.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300171.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300171.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.	4300171.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4300171.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.	4300171.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/'	4300171.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300171.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.	4300171.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)	4300171.cif