Crystallography Open Database

Information card for entry 4318748

Preview

Coordinates	4318748.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C20 H26 Cu N10 O11
Calculated formula	C20 H26 Cu N10 O11
SMILES	Cc1cc2C(O)n3c(C)cc4[n]3[Cu]35([n]2n1C(c1cc(C)n(C(c2cc(C)n([n]32)C4O)O)[n]51)O)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Novel Copper(II) Induced Formation of a Porphyrinogen Derivative: X-ray Structural, Spectroscopic, and Electrochemical Studies of Porphyrinogen Complexes of Cu(II) and Co(III) Complex of a Trispyrazolyl Tripodal Ligand
Authors of publication	Sachindranath Paul; Anil Kumar Barik; Shie Ming Peng; Susanta Kumar Kar
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5803 - 5809
a	19.476 ± 0.003 Å
b	9.4116 ± 0.0008 Å
c	14.204 ± 0.003 Å
α	90°
β	107.58 ± 0.02°
γ	90°
Cell volume	2482 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318748.cif
179267	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 4/31/87.	4318748.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4318748.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318748.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318748.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' ) &	4318748.cif
15472	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318748 via cif-deposit CGI script.	4318748.cif