Crystallography Open Database

Information card for entry 4085756

Preview

Coordinates	4085756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 B O2 P Ti
Calculated formula	C64 H72 B O2 P Ti
SMILES	[Ti]123456789(OC([P+](C([c]%101[cH]2[cH]3[cH]4[cH]5%10)(C)C)(C1CCCCC1)C1CCCCC1)c1ccccc1)(Oc1c(cccc1C)C)[cH]1[cH]6[cH]7[cH]8[cH]91.[B-](c1ccccc1)(c1ccccc1)(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	12.9393 ± 0.0002 Å
b	23.6851 ± 0.0004 Å
c	19.1171 ± 0.0004 Å
α	90°
β	104.687 ± 0.001°
γ	90°
Cell volume	5667.36 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0915
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.1998
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085756.cif
136576	2015-05-15	cif/ Adding structures of 4085755, 4085756 via cif-deposit CGI script.	4085756.cif