Crystallography Open Database

Information card for entry 7043340

Preview

Structure parameters

Formula	C44 H46 Cu2 N6 O12
Calculated formula	C44 H46 Cu2 N6 O12
SMILES	C1(c2ccc(cc2)OC)=[O][Cu]234([N]#CC)[O]=C(c5ccc(cc5)OC)O[Cu]4(O1)([N]#CC)([O]=C(O3)c1ccc(OC)cc1)[O]=C(O2)c1ccc(OC)cc1.N#CC.N#CC.N#CC.N#CC
Title of publication	Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II) complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase like activities
Authors of publication	Sama, Farasha; Dhara, Ashish Kumar; Akhtar, Muammad Nadeem; Chen, Yan-Cong; Tong, Mingliang; Shahid, M.; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Siddiqi, Zafar A.
Journal of publication	Dalton Trans.
Year of publication	2017
a	25.0426 ± 0.0014 Å
b	10.0519 ± 0.0005 Å
c	23.0481 ± 0.0013 Å
α	90°
β	119.402 ± 0.002°
γ	90°
Cell volume	5054.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0428
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043340.cif
197875	2017-06-16	cif/ Adding structures of 7043333, 7043334, 7043335, 7043336, 7043337, 7043338, 7043339, 7043340, 7043341, 7043342, 7043343 via cif-deposit CGI script.	7043340.cif