Crystallography Open Database

Information card for entry 7117668

Preview

Coordinates	7117668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 B F4 N Ru
Calculated formula	C18 H26 B F4 N Ru
Title of publication	Ruthenium-catalyzed nucleophilic fluorination of halobenzenes
Authors of publication	Andrey I. Konovalov; Evgeniya O. Gorbacheva; Fedor M. Miloserdov; Vladimir V. Grushin
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13527
a	16.1385 ± 0.0009 Å
b	14.1014 ± 0.0009 Å
c	8.2801 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1884.35 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117668.cif
153766	2015-08-28	cif/ Adding structures of 7117668 via cif-deposit CGI script.	7117668.cif