Crystallography Open Database

Information card for entry 1565028

Preview

Coordinates	1565028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H32 Cl Cu N9 O11 S
Calculated formula	C43 H32 Cl Cu N9 O11 S
SMILES	[Cu]12(N3S(=O)(=O)c4ccccc4C3=O)([n]3cccc4c3c3[n]1cccc3c1nc3c(nc41)cccc3)[n]1cccc3c1c1[n]2cccc1c1nc2c(nc31)cccc2.Cl(=O)(=O)(=O)[O-].O.O.O.O
Title of publication	Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine and saccharin: Structures, reactivity, binding interactions with biomolecules and DNA damage activity
Authors of publication	Kumar, Priyaranjan; Butcher, Ray J.; Patra, Ashis K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119532
a	15.0777 ± 0.0007 Å
b	15.1926 ± 0.0008 Å
c	19.7389 ± 0.0009 Å
α	104.427 ± 0.001°
β	110.225 ± 0.001°
γ	91.926 ± 0.002°
Cell volume	4073.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0971
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
270054 (current)	2021-10-21	cif/ Adding structures of 1565026, 1565027, 1565028, 1565029, 1565030 via cif-deposit CGI script.	1565028.cif