Crystallography Open Database

Information card for entry 1567002

Preview

Coordinates	1567002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 B Cu F4 N4
Calculated formula	C13 H18 B Cu F4 N4
SMILES	[Cu]12([n]3n(c(cc3C)C)Cn3[n]1c(cc3C)C)[CH]#[CH]2.[B](F)(F)(F)[F-]
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	7.9267 ± 0.0005 Å
b	10.4752 ± 0.0007 Å
c	10.6827 ± 0.0007 Å
α	107.079 ± 0.002°
β	100.319 ± 0.001°
γ	102.013 ± 0.001°
Cell volume	801.49 ± 0.09 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	0.0678
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1567002.cif
275585	2022-05-21	cif/ Adding structures of 1567002, 1567003, 1567004, 1567005, 1567006 via cif-deposit CGI script.	1567002.cif