Crystallography Open Database

Information card for entry 4516850

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Structure parameters

Formula	C56 H52 B2 Cu F8 N4 O4
Calculated formula	C56 H52 B2 Cu F8 N4 O4
SMILES	[B](F)(F)(F)[F-].[Cu]([O]=N(C)=C(c1ccccc1)c1ccccc1)([O]=N(C)=C(c1ccccc1)c1ccccc1)([O]=N(C)=C(c1ccccc1)c1ccccc1)[O]=N(C)=C(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
Authors of publication	Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1380 - 1391
a	16.8731 ± 0.0005 Å
b	13.9085 ± 0.0004 Å
c	21.1754 ± 0.0006 Å
α	90°
β	93.668 ± 0.003°
γ	90°
Cell volume	4959.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516850.cif
239589	2019-11-24	cif/ Adding structures of 4516850 via cif-deposit CGI script.	4516850.cif