Crystallography Open Database

Information card for entry 7063189

Preview

Coordinates	7063189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dmdptz-Cu-Br2
Formula	C15 H16 Br2 Cu N6 O
Calculated formula	C15 H16 Br2 Cu N6 O
SMILES	Br[Cu]12(Br)[n]3c(nc(nc3c3[n]2cccc3)N(C)C)c2[n]1cccc2.O
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	11.651 ± 0.011 Å
b	8.625 ± 0.008 Å
c	17.945 ± 0.016 Å
α	90°
β	93.08 ± 0.04°
γ	90°
Cell volume	1801 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.1096
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7063189.cif
291452	2024-05-02	cif/ Adding structures of 7063188, 7063189 via cif-deposit CGI script.	7063189.cif