Crystallography Open Database

Information card for entry 4329130

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Structure parameters

Common name	compound 3
Formula	C45 H54 Cl2 Cu2 N4 O17
Calculated formula	C45 H54 Cl2 Cu2 N4 O17
Title of publication	Dinuclear Cu(II) Complexes of Isomeric Bis-(3-acetylacetonate)benzene Ligands: Synthesis, Structure, and Magnetic Properties
Authors of publication	Marzio Rancan; Alessandro Dolmella; Roberta Seraglia; Simonetta Orlandi; Silvio Quici; Lorenzo Sorace; Dante Gatteschi; Lidia Armelao
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5409 - 5416
a	20.1413 ± 0.0002 Å
b	17.7925 ± 0.0002 Å
c	28.3123 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	10146.1 ± 0.19 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329130.cif
179394	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329130.cif
78170	2013-04-01	cif/ Adding structures of 4329130 via cif-deposit CGI script.	4329130.cif