Crystallography Open Database

Information card for entry 7235190

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Structure parameters

Chemical name	(Acetonitrile)-(3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9] octadeca-1(17),5(18),6,8,13,15-hexaene)-copper tetrafluoroborate
Formula	C24 H35 B Cu F4 N5
Calculated formula	C24 H35 B Cu F4 N5
SMILES	[Cu]123([n]4c5C[N]2(Cc2[n]1c(ccc2)C[N]3(Cc4ccc5)C(C)(C)C)C(C)(C)C)[N]#CC.[B](F)(F)(F)[F-]
Title of publication	Intramolecular non-covalent interactions as a strategy towards controlled photoluminescence in copper(i) complexes
Authors of publication	G. A. Filonenko; R. R. Fayzullin; J. R. Khusnutdinova
Journal of publication	Journal of Materials Chemistry C
Year of publication	2017
Journal volume	5
Pages of publication	1638 - 1645
a	9.2282 ± 0.0003 Å
b	10.7038 ± 0.0003 Å
c	25.8222 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2550.63 ± 0.14 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7235190.cif
231039	2019-11-19	cif/ Adding structures of 7235190 via cif-deposit CGI script.	7235190.cif