Crystallography Open Database

Information card for entry 7044231

Preview

Coordinates	7044231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H74 Br2 Cu2 N8 O12 P2
Calculated formula	C68 H74 Br2 Cu2 N8 O12 P2
SMILES	c1cccc2c3cc(cc4[n]3[Cu]3([n]12)([n]1c4cccc1)OP(=O)(Oc1c(cc(cc1C(C)C)Br)C(C)C)O[Cu]12([n]4ccccc4c4cc(cc([n]14)c1[n]2cccc1)c1ccncc1)OP(=O)(Oc1c(cc(Br)cc1C(C)C)C(C)C)O3)c1ccncc1.OC.CO.OC.OC
Title of publication	Selective formation of discrete versus polymeric copper organophosphates: DNA cleavage and cytotoxic activity
Authors of publication	Bhat, Gulzar A.; Maqbool, Raihana; Dar, Aijaz; Hussain, Mahboob Ul; Murugavel, Ramaswamy
Journal of publication	Dalton Trans.
Year of publication	2017
a	11.852 ± 0.002 Å
b	13.329 ± 0.002 Å
c	14.065 ± 0.002 Å
α	118.274 ± 0.01°
β	111.66 ± 0.02°
γ	91.178 ± 0.016°
Cell volume	1766.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200914 (current)	2017-09-15	cif/ Adding structures of 7044228, 7044229, 7044230, 7044231 via cif-deposit CGI script.	7044231.cif