Crystallography Open Database

Information card for entry 7043337

Preview

Coordinates	7043337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H68 Cu3 N4 O20
Calculated formula	C38 H68 Cu3 N4 O20
SMILES	C(=O)(c1ccc(cc1)[O-])O[Cu]123[N](CCO)(CC[OH]1)CC[O]3[Cu]13([O]2CC[N]1(CCO)CC[OH]3)OC(=O)c1ccc(cc1)[O-].[N]1(CCO)(CCO)CC[OH][Cu]21[OH]CC[N]2(CCO)CCO.O.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	7.6515 ± 0.0002 Å
b	7.8302 ± 0.0002 Å
c	19.9839 ± 0.0006 Å
α	93.096 ± 0.001°
β	90.478 ± 0.001°
γ	107.604 ± 0.001°
Cell volume	1139.17 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
197875 (current)	2017-06-16	cif/ Adding structures of 7043333, 7043334, 7043335, 7043336, 7043337, 7043338, 7043339, 7043340, 7043341, 7043342, 7043343 via cif-deposit CGI script.	7043337.cif