Crystallography Open Database

Information card for entry 4085750

Preview

Coordinates	4085750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H64 B O2 P Ti
Calculated formula	C56 H64 B O2 P Ti
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[c]123[cH]4[cH]5[cH]6[cH]1[Ti]17893456([cH]3[cH]1[cH]7[cH]8[cH]93)(Oc1ccc(cc1)OC)[P](C2(C)C)(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	9.9005 ± 0.0002 Å
b	14.8304 ± 0.0003 Å
c	31.2422 ± 0.0007 Å
α	90°
β	97.868 ± 0.001°
γ	90°
Cell volume	4544.06 ± 0.17 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	0.0768
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
136571 (current)	2015-05-15	cif/ Adding structures of 4085750 via cif-deposit CGI script.	4085750.cif