Crystallography Open Database

Information card for entry 7709242

Preview

Coordinates	7709242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 Ce N16 O24 Zn2
Calculated formula	C48 H32 Ce N16 O24 Zn2
SMILES	c1ccc2c3c4c(cc2)ccc[n]4[Zn]24([n]13)([n]1cccc3c1c1c(cc3)ccc[n]21)ON(=[O]4)=O.c1ccc2c3c4c(cc2)ccc[n]4[Zn]24([n]13)([n]1cccc3c1c1c(cc3)ccc[n]21)ON(=[O]4)=O.N1(=O)=[O][Ce]23456(ON(=[O]3)=O)(ON(=[O]2)=O)(ON(=[O]4)=O)(ON(=[O]5)=O)(ON(=[O]6)=O)O1
Title of publication	De novo synthesis of hybrid d–f block metal complex salts for electronic charge transport applications
Authors of publication	Mahato, Shreya; Mondal, Amit; Das, Mainak; Joshi, Mayank; Ray, Partha Pratim; Roy Choudhury, Angshuman; Reddy, C. Malla; Biswas, Bhaskar
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.6305 ± 0.0004 Å
b	11.1191 ± 0.0004 Å
c	12.8841 ± 0.0006 Å
α	77.466 ± 0.007°
β	87.974 ± 0.009°
γ	80.305 ± 0.009°
Cell volume	1465.39 ± 0.12 Å³
Cell temperature	293 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	0.0486
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295677 (current)	2024-10-30	Fixing Z values and formulae	7709242.cif
271927	2022-01-07	cif/ Adding structures of 7709241, 7709242, 7709243, 7709244 via cif-deposit CGI script.	7709242.cif