Crystallography Open Database

Information card for entry 7235192

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Coordinates	7235192.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Iodo-(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
Formula	C22 H32 Cu I N4
Calculated formula	C22 H32 Cu I N4
SMILES	[Cu]12(I)[n]3c4C[N]2(Cc2[n]1c(ccc2)CN(Cc3ccc4)C(C)(C)C)C(C)(C)C
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	18.0389 ± 0.0004 Å
b	10.7179 ± 0.0003 Å
c	23.219 ± 0.0006 Å
α	90°
β	95.19 ± 0.002°
γ	90°
Cell volume	4470.7 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
231041 (current)	2019-11-19	cif/ Adding structures of 7235192 via cif-deposit CGI script.	7235192.cif