Crystallography Open Database

Information card for entry 7062117

Preview

Coordinates	7062117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Cl2 Cu N5 O8
Calculated formula	C25 H27 Cl2 Cu N5 O8
SMILES	[Cu]123([n]4cccc5cccc([N]1(C)CCC[N]3(C)c1cccc3ccc[n]2c13)c45)[N]#CC.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	Structure–function correlation of mononuclear nonheme copper(ii) compounds based on a ligand backbone effect and phenoxazinone synthase activity
Authors of publication	Harmalkar, Sarvesh S.; Chari, Vishnu R.; Kunkalekar, Rohan K.; Dhuri, Sunder N.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	4
Pages of publication	1852 - 1860
a	8.6168 ± 0.0003 Å
b	19.1651 ± 0.0007 Å
c	16.7109 ± 0.0007 Å
α	90°
β	93.221 ± 0.001°
γ	90°
Cell volume	2755.31 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
281520 (current)	2023-03-04	cif/ Updating files of 7062117, 7062118 Original log message: Adding full bibliography for 7062117--7062118.cif.	7062117.cif
279679	2022-12-03	cif/ Adding structures of 7062117, 7062118 via cif-deposit CGI script.	7062117.cif