Crystallography Open Database

Information card for entry 4319090

4319089 << 4319090 >> 4319091

Preview

Structure parameters

Formula	C22 H24 Cu N2 O8
Calculated formula	C22 H24 Cu N2 O8
SMILES	[Cu]12([n]3cccc4ccc5ccc[n]2c5c34)OC(=O)C(C(=O)O1)Cc1ccccc1.O.O.O.O
Title of publication	Intramolecular "Aryl-Metal Chelate Ring" π,π-Interactions as Structural Evidence for Metalloaromaticity in (Aromatic α,α'-Diimine)-Copper(II) Chelates: Molecular and Crystal Structure of Aqua(1,10-phenanthroline)(2-benzylmalonato)copper(II) Three-hydrate
Authors of publication	A. Castiñeiras; A. G. Sicilia-Zafra; J. M. González-Pérez; D. Choquesillo-Lazarte; J. Niclós-Gutiérrez
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6956 - 6958
a	9.2142 ± 0.0006 Å
b	13.4539 ± 0.0014 Å
c	18.738 ± 0.002 Å
α	90°
β	102.964 ± 0.011°
γ	90°
Cell volume	2263.7 ± 0.4 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	5
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	0.0688
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4319090.cif
179270	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 4/31/90.	4319090.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319090.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319090.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' ) &	4319090.cif
15820	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319090 via cif-deposit CGI script.	4319090.cif