Crystallography Open Database

Information card for entry 1567005

Preview

Coordinates	1567005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 B Cu F6 N4
Calculated formula	C22 H16 B Cu F6 N4
SMILES	[Cu]12([n]3n(ccc3C(F)(F)F)[B](n3[n]1c(cc3)C(F)(F)F)(c1ccccc1)c1ccccc1)[CH]#[CH]2
Title of publication	Isolable acetylene complexes of copper and silver
Authors of publication	Noonikara-Poyil, Anurag; Ridlen, Shawn G.; Fernández, Israel; Dias, H. V. Rasika
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	24
Pages of publication	7190 - 7203
a	10.1272 ± 0.0002 Å
b	10.3873 ± 0.0002 Å
c	12.0427 ± 0.0003 Å
α	75.542 ± 0.001°
β	65.639 ± 0.001°
γ	76.936 ± 0.001°
Cell volume	1106.56 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276587 (current)	2022-07-06	cif/ Updating files of 1567002, 1567003, 1567004, 1567005, 1567006 Original log message: Adding full bibliography for 1567002--1567006.cif.	1567005.cif
275585	2022-05-21	cif/ Adding structures of 1567002, 1567003, 1567004, 1567005, 1567006 via cif-deposit CGI script.	1567005.cif