Crystallography Open Database

Information card for entry 4085753

Preview

Coordinates	4085753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cl O2 P Ti
Calculated formula	C32 H44 Cl O2 P Ti
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(Oc1ccc(cc1)OC)Cl)C(C)(C)P(C1CCCCC1)C1CCCCC1
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	19.9023 ± 0.0007 Å
b	7.2439 ± 0.0002 Å
c	21.7739 ± 0.0006 Å
α	90°
β	111.675 ± 0.002°
γ	90°
Cell volume	2917.19 ± 0.16 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
136574 (current)	2015-05-15	cif/ Adding structures of 4085753 via cif-deposit CGI script.	4085753.cif