Crystallography Open Database

Information card for entry 7249049

Preview

Coordinates	7249049.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Butan-1-aminium, N,N,N-tributyl, (TB-5-11)-difluoro(4-methoxyphenyl)diphenylsilicate(1-)
Chemical name	Tetrabutylammonium difluoro(4-methoxyphenyl)diphenylsilicate
Formula	C35 H53 F2 N O Si
Calculated formula	C35 H53 F2 N O 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	9.632 ± 0.0002 Å
b	18.7983 ± 0.0004 Å
c	19.1207 ± 0.0004 Å
α	90°
β	102.451 ± 0.0008°
γ	90°
Cell volume	3380.67 ± 0.12 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for all reflections	0.1119
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	0.9995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7249049.cif