Crystallography Open Database

Information card for entry 4085751

Preview

Coordinates	4085751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 Cl O P Ti
Calculated formula	C31 H42 Cl O P Ti
SMILES	[Ti]12345678(Cl)(Oc9ccccc9)([c]9([cH]2[cH]3[cH]4[cH]19)C(P(C1CCCCC1)C1CCCCC1)(C)C)[cH]1[cH]5[cH]6[cH]8[cH]71
Title of publication	Synthetic Endeavors toward Titanium Based Frustrated Lewis Pairs with Controlled Electronic and Steric Properties
Authors of publication	Normand, Adrien T.; Richard, Philippe; Balan, Cédric; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard; Le Gendre, Pierre
Journal of publication	Organometallics
Year of publication	2015
Pages of publication	150513110717003
a	7.365 ± 0.0006 Å
b	23.435 ± 0.002 Å
c	32.712 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5646.1 ± 0.8 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
136572 (current)	2015-05-15	cif/ Adding structures of 4085751 via cif-deposit CGI script.	4085751.cif