Crystallography Open Database

Information card for entry 4328616

Preview

Coordinates	4328616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl Cu N3 O2.5
Calculated formula	C27 H30 Cl Cu N3 O2.5
SMILES	O(C)C.c1c(cc(c2O[Cu]3([n]4c(N([N]3=Cc12)c1ccccc1)cccc4)Cl)C(C)(C)C)C(C)(C)C.O
Title of publication	Nuclease Activity via Self-Activation and Anticancer Activity of a Mononuclear Copper(II) Complex: Novel Role of the Tertiary Butyl Group in the Ligand Frame
Authors of publication	Kaushik Ghosh; Pramod Kumar; Varun Mohan; Udai P. Singh; Sahba Kasiri; Subhrangsu S. Mandal
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3343 - 3345
a	8.4587 ± 0.0004 Å
b	12.3461 ± 0.0006 Å
c	13.1831 ± 0.0006 Å
α	78.059 ± 0.002°
β	81.33 ± 0.002°
γ	74.426 ± 0.002°
Cell volume	1290.86 ± 0.11 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4328616.cif
179389	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 4/32/86.	4328616.cif
77610	2013-03-29	cif/ Adding structures of 4328616 via cif-deposit CGI script.	4328616.cif