Crystallography Open Database

Information card for entry 1571209

Preview

Coordinates	1571209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H56 B Cl3 F24 N2 P2 Ti
Calculated formula	C58 H56 B Cl3 F24 N2 P2 Ti
SMILES	[Ti]123(Cl)(Cl)(Cl)[P](Cc4[n]2c2[n]3c(ccc2cc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Pendulum-like hemilability in a Ti-based frustrated Lewis Trio.
Authors of publication	Kounalis, Errikos; van Tongeren, Dylan; Melnikov, Stanislav; Lutz, Martin; Broere, Daniël L J
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5555 - 5563
a	18.2372 ± 0.0013 Å
b	18.2261 ± 0.001 Å
c	19.3593 ± 0.0008 Å
α	90°
β	90.255 ± 0.003°
γ	90°
Cell volume	6434.8 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.103
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
291584 (current)	2024-05-05	cif/ Updating files of 1571205, 1571206, 1571207, 1571208, 1571209 Original log message: Adding full bibliography for 1571205--1571209.cif.	1571209.cif
290415	2024-03-09	cif/ Adding structures of 1571205, 1571206, 1571207, 1571208, 1571209 via cif-deposit CGI script.	1571209.cif