Crystallography Open Database

Information card for entry 7704644

Preview

Coordinates	7704644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Cl2 Cu N6 O8
Calculated formula	C18 H26 Cl2 Cu N6 O8
SMILES	[Cu]123([n]4c5c6[n]2cccc6ccc5ccc4)[NH2]CC[NH]3CC[NH]1CCN.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Octahedral copper(ii)-diimine complexes of triethylenetetramine: effect of stereochemical fluxionality and ligand hydrophobicity on Cu<sup>II</sup>/Cu<sup>I</sup> redox, DNA binding and cleavage, cytotoxicity and apoptosis-inducing ability.
Authors of publication	Sharma, Mitu; Ganeshpandian, Mani; Majumder, Munmi; Tamilarasan, Ajaykamal; Sharma, Mukesh; Mukhopadhyay, Rupak; Islam, Nashreen S.; Palaniandavar, Mallayan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	24
Pages of publication	8282 - 8297
a	11.822 ± 0.002 Å
b	13.985 ± 0.003 Å
c	13.983 ± 0.003 Å
α	90°
β	93.685 ± 0.002°
γ	90°
Cell volume	2307 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
253860 (current)	2020-07-06	cif/ Updating files of 7704643, 7704644 Original log message: Adding full bibliography for 7704643--7704644.cif.	7704644.cif
253025	2020-06-09	cif/ Adding structures of 7704643, 7704644 via cif-deposit CGI script.	7704644.cif