Crystallography Open Database

Information card for entry 7063188

Preview

Coordinates	7063188.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dmdptz-CuCl2
Formula	C16 H18 Cl2 Cu N6 O
Calculated formula	C16 H18 Cl2 Cu N6 O
SMILES	[Cu]12(Cl)(Cl)[n]3c(c4[n]2c(nc(n4)N(C)C)c2[n]1cccc2)cccc3.OC
Title of publication	Triazine-based mononuclear copper(ii) cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities
Authors of publication	Roy, Indrajit; Muley, Arabinda; Mathur, Shobhit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	26
Pages of publication	11647 - 11661
a	8.2703 ± 0.0007 Å
b	9.9089 ± 0.001 Å
c	12.7807 ± 0.0013 Å
α	71.309 ± 0.003°
β	73.3 ± 0.003°
γ	76.991 ± 0.003°
Cell volume	940.02 ± 0.16 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0359
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
293201 (current)	2024-07-05	cif/ Updating files of 7063188, 7063189 Original log message: Adding full bibliography for 7063188--7063189.cif.	7063188.cif
291452	2024-05-02	cif/ Adding structures of 7063188, 7063189 via cif-deposit CGI script.	7063188.cif