Crystallography Open Database

Information card for entry 1564733

Preview

Coordinates	1564733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H63 N Ti
Calculated formula	C51 H63 N Ti
SMILES	[Ti]123456789(N(c%10c(cccc%10C(C)C)C(C)C)C(C)=C9c9ccccc9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[cH]1[c]8([cH]7[cH]6[cH]51)C1C2CC3CC1CC(C2)C3
Title of publication	Selective Propargylic C(sp 3 )‒H Activation of Methyl-Substituted Alkynes Versus [2+2] Cycloaddition at a Titanium Imido Template
Authors of publication	Fischer, Malte; Manssen, Manfred; Schmidtmann, Marc M.S.; Klüner, Thorsten T.K.; Beckhaus, Ruediger
Journal of publication	Chemical Science
Year of publication	2021
a	19.3982 ± 0.0006 Å
b	19.9869 ± 0.0007 Å
c	10.3954 ± 0.0004 Å
α	90°
β	104.314 ± 0.002°
γ	90°
Cell volume	3905.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0642
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
269348 (current)	2021-09-29	cif/ Adding structures of 1564733, 1564734, 1564735 via cif-deposit CGI script.	1564733.cif