Crystallography Open Database

Information card for entry 7249050

Preview

Coordinates	7249050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Butan-1-aminium, N,N,N-tributyl, (TB-5-11)-difluorodiphenyl[(4-trifluoromethyl)phenyl]silicate(1-)
Chemical name	Tetrabutylammonium difluorodiphenyl[(4-trifluoromethyl)phenyl]silicate
Formula	C35 H50 F5 N Si
Calculated formula	C35 H50 F5 N Si
Title of publication	Modified aryldifluorophenylsilicates with improved activity and selectivity in nucleophilic fluorination of secondary substrates
Authors of publication	Trojan, Michal; Hroch, Adam; Gruden, Evelin; Cvačka, Josef; Čejka, Jan; Tavčar, Gašper; Rybáčková, Markéta; Kvíčala, Jaroslav
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	31
Pages of publication	22326 - 22334
a	9.6166 ± 0.0003 Å
b	16.7413 ± 0.0005 Å
c	20.8563 ± 0.0006 Å
α	90°
β	90.7602 ± 0.0011°
γ	90°
Cell volume	3357.45 ± 0.17 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for all reflections	0.1229
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293421 (current)	2024-07-16	cif/ Adding structures of 7249049, 7249050, 7249051 via cif-deposit CGI script.	7249050.cif