Crystallography Open Database

Information card for entry 7225036

Preview

Coordinates	7225036.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(pentafluorophenyl){3,5-bis(trifluoromethyl)phenyl}(pentachlorophenyl)borane
Formula	C20 H3 B Cl5 F11
Calculated formula	C20 H3 B Cl5 F11
SMILES	Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)B(c1c(F)c(F)c(F)c(F)c1F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	H2activation using the first 1 : 1 : 1 hetero-tri(aryl)borane
Authors of publication	Blagg, Robin J.; Wildgoose, Gregory G.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	48
Pages of publication	42421
a	8.9724 ± 0.0011 Å
b	15.5705 ± 0.0016 Å
c	17.2632 ± 0.0017 Å
α	86.822 ± 0.008°
β	86.077 ± 0.009°
γ	74.23 ± 0.01°
Cell volume	2313.8 ± 0.4 Å³
Cell temperature	140 ± 0.3 K
Ambient diffraction temperature	140 ± 0.3 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3359
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation probe	x-ray
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
182401 (current)	2016-04-29	cif/ Adding structures of 7225036 via cif-deposit CGI script.	7225036.cif