Crystallography Open Database

Information card for entry 4343617

Preview

Coordinates	4343617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3dot2CH3CN
Formula	C50 H50 Au Cu2 F18 N14 P3
Calculated formula	C50 H50 Au Cu2 F18 N14 P3
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n]12ccccc2CN2C3=[Au]=C4N(c5ccccc5N4Cc4[n](cccc4)[Cu]([n]4c(CN3c3ccccc23)cccc4)([N]#CC)[N]#CC)Cc2[n]([Cu]1([N]#CC)[N]#CC)cccc2.C(#N)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C
Title of publication	Luminescent Mechanochromism in a Gold(I)-Copper(I) N-Heterocyclic Carbene Complex.
Authors of publication	Chen, Kelly; Nenzel, Michelle M.; Brown, Thomas M.; Catalano, Vincent J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	14
Pages of publication	6900 - 6909
a	9.237 ± 0.0008 Å
b	25.546 ± 0.002 Å
c	12.8114 ± 0.0011 Å
α	90°
β	96.4654 ± 0.0015°
γ	90°
Cell volume	3003.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
152816 (current)	2015-08-05	cif/ Updating files of 4343616, 4343617, 4343618, 4343619 Original log message: Adding full bibliography for 4343616--4343619.cif.	4343617.cif
141499	2015-07-10	cif/ Adding structures of 4343616, 4343617, 4343618, 4343619 via cif-deposit CGI script.	4343617.cif