Crystallography Open Database

Information card for entry 1556943

Preview

Coordinates	1556943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 F4 O4 Ti
Calculated formula	C40 H48 F4 O4 Ti
SMILES	c1c(c(cc(c1)F)C(C)(C)C)O[Ti](Oc1ccc(cc1C(C)(C)C)F)(Oc1ccc(cc1C(C)(C)C)F)Oc1ccc(cc1C(C)(C)C)F
Title of publication	Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.
Authors of publication	Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.
Journal of publication	Faraday discussions
Year of publication	2019
Journal volume	220
Journal issue	0
Pages of publication	208 - 230
a	15.2973 ± 0.0016 Å
b	15.2973 ± 0.0016 Å
c	8.263 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1933.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
246607 (current)	2020-01-05	cif/ Adding structures of 1556940, 1556941, 1556942, 1556943, 1556944, 1556945, 1556946, 1556947, 1556948, 1556949, 1556950, 1556951, 1556952 via cif-deposit CGI script.	1556943.cif