Crystallography Open Database

Information card for entry 4068690

Preview

Coordinates	4068690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 Cu F12 Fe N5 O P2
Calculated formula	C33 H31 Cu F12 Fe N5 O P2
SMILES	[Cu]123([n]4ccccc4c4[n]1cccc4)[n]1ccccc1C[N]3(Cc1[n]2cccc1)C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Photoinduced DNA and Protein Cleavage Activity of Ferrocene-Conjugated Ternary Copper(II) Complexes
Authors of publication	Maity, Basudev; Roy, Mithun; Saha, Sounik; Chakravarty, Akhil R.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1495
a	9.093 ± 0.002 Å
b	11.438 ± 0.003 Å
c	18.614 ± 0.005 Å
α	105.532 ± 0.017°
β	91.927 ± 0.015°
γ	93.493 ± 0.017°
Cell volume	1859.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178576 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/86.	4068690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068690.cif
39930	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068690 via cif-deposit CGI script.	4068690.cif