Crystallography Open Database

Information card for entry 7043339

Preview

Structure parameters

Formula	C30 H48 Cu N2 O10
Calculated formula	C30 H48 Cu N2 O10
SMILES	C1C[N]2(CC[OH][Cu]342([OH]1)[OH]CC[N]3(CC[OH]4)CCCC)CCCC.C(=O)(c1ccccc1O)[O-].C(=O)(c1ccccc1O)[O-]
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	7.3376 ± 0.0014 Å
b	21.415 ± 0.004 Å
c	10.712 ± 0.002 Å
α	90°
β	103.9 ± 0.019°
γ	90°
Cell volume	1633.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	7043339.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.	7043339.cif