Crystallography Open Database

Information card for entry 4085752

Preview

Coordinates	4085752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 Cl O P Ti
Calculated formula	C33 H46 Cl O P Ti
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)(Oc1c(cccc1C)C)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	10.6544 ± 0.0002 Å
b	12.2709 ± 0.0002 Å
c	22.9045 ± 0.0005 Å
α	90°
β	96.776 ± 0.001°
γ	90°
Cell volume	2973.6 ± 0.1 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	0.0408
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
136573 (current)	2015-05-15	cif/ Adding structures of 4085752 via cif-deposit CGI script.	4085752.cif