Crystallography Open Database

Information card for entry 7235191

Preview

Coordinates	7235191.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Acetonitrile)-(diethyl 3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9] octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)dipropionate)-copper hexafluorophosphate acetonitrile solvate
Formula	C28 H38 Cu F6 N6 O4 P
Calculated formula	C27.996 H37.991 Cu F6 N6 O3.998 P
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	10.3221 ± 0.0008 Å
b	12.5539 ± 0.0011 Å
c	13.3412 ± 0.0009 Å
α	96.242 ± 0.006°
β	97.713 ± 0.006°
γ	111.66 ± 0.008°
Cell volume	1568.5 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231040 (current)	2019-11-19	cif/ Adding structures of 7235191 via cif-deposit CGI script.	7235191.cif