Crystallography Open Database

Information card for entry 7027780

Preview

Coordinates	7027780.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I) tetrafluoroborate acetonitrile adduct (1/1)
Formula	C18 H19 B Cu F4 N7
Calculated formula	C18 H19 B Cu F4 N7
SMILES	[Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)[N]#CN=C(N)N.N#CC.[B](F)(F)(F)[F-]
Title of publication	The role of π‒π stacking interactions in stabilising trigonal planar copper(I) in Cu(BF4)‒2,9-dimethyl-1,10-phenanthroline‒nitrile systems†
Authors of publication	Blake, Alexander J.; Hubberstey, Peter; Li, Wan-Sheung; Quinlan, Daniel J.; Russell, Claire E.; Sampson, Claire L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	23
Pages of publication	4261
a	14.959 ± 0.005 Å
b	20 ± 0.014 Å
c	6.803 ± 0.006 Å
α	90°
β	92.35 ± 0.05°
γ	90°
Cell volume	2034 ± 2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for all reflections	0.0851
Weighted residual factors for significantly intense reflections	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.0185
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027780.cif
95780	2014-01-28	cif/ Adding structures of 7027779, 7027780, 7027781 via cif-deposit CGI script.	7027780.cif