Crystallography Open Database

Information card for entry 1507782

Preview

Coordinates	1507782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 Cl4 Cu2 N4 O4
Calculated formula	C44 H32 Cl4 Cu2 N4 O4
SMILES	[Cu]123Oc4ccc(Cl)cc4C=[N]2Cc2cccc(c2)C[N]2[Cu]4(Oc5c(C=2)cc(Cl)cc5)Oc2ccc(Cl)cc2C=[N]4Cc2cccc(c2)C[N]3=Cc2cc(Cl)ccc2O1
Title of publication	Synthesis, Crystal Structure and Catalytic studies on Dinuclear Cu(II)-Mesocates
Authors of publication	Selvakumar, P M; Nadella, N; Prathap, K J; Kureshy, R I; Suresh, E; Subramanian, P S
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	375
Journal issue	1
Pages of publication	106 - 113
a	12.891 ± 0.012 Å
b	13.324 ± 0.011 Å
c	23.68 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	4067 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2016
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507782.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507782.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507782.cif
62061	2012-07-06	cif/ Adding structures of 1507782 via cif-deposit CGI script.	1507782.cif