Crystallography Open Database

Information card for entry 7062118

Preview

Coordinates	7062118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl2 Cu N5 O8
Calculated formula	C24 H25 Cl2 Cu N5 O8
SMILES	[Cu]123([n]4cccc5cccc([N]1(C)CC[N]2(C)c1cccc2ccc[n]3c12)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	8.8978 ± 0.0002 Å
b	12.9429 ± 0.0003 Å
c	13.0536 ± 0.0003 Å
α	89.505 ± 0.001°
β	71.26 ± 0.001°
γ	74.536 ± 0.001°
Cell volume	1367.17 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0651
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7062118.cif
279679	2022-12-03	cif/ Adding structures of 7062117, 7062118 via cif-deposit CGI script.	7062118.cif