Crystallography Open Database

Information card for entry 4349552

Preview

Coordinates	4349552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H35 Cl2 N7 O2 Zn2
Calculated formula	C46 H35 Cl2 N7 O2 Zn2
SMILES	[Zn]123([O](c4ccc5c(c4C=[N]3N(c3ccccc3)c3cccc[n]13)cccc5)[Zn]13([O]2c2c(c4c(cc2)cccc4)C=[N]1N(c1ccccc1)c1[n]3cccc1)Cl)Cl.CC#N
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	19.314 ± 0.004 Å
b	12.669 ± 0.003 Å
c	17.15 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4196.4 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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.	4349552.cif