Crystallography Open Database

Information card for entry 4349553

Preview

Coordinates	4349553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 Cl2 N6 O4 Zn2
Calculated formula	C38 H32 Cl2 N6 O4 Zn2
SMILES	[Zn]123(Cl)[O]([Zn]45(Cl)[O]1c1ccc(cc1C=[N]4N(c1ccccc1)c1cccc[n]51)OC)c1ccc(cc1C=[N]2N(c1ccccc1)c1cccc[n]31)OC
Title of publication	Radical pathways and O2 participation in benzyl alcohol oxidation, and catechol and o-aminophenol oxidase activity studies with novel zinc complexes: an experimental and theoretical investigation
Authors of publication	Dhara, Ashish Kumar; Singh, Udai P.; Ghosh, Kaushik
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1543
a	11.506 ± 0.007 Å
b	11.966 ± 0.007 Å
c	15.127 ± 0.009 Å
α	84.49 ± 0.03°
β	89.19 ± 0.03°
γ	63.54 ± 0.03°
Cell volume	1855 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0754
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
234875 (current)	2019-11-23	cif/ Adding structures of 4349552, 4349553 via cif-deposit CGI script.	4349553.cif