Crystallography Open Database

Information card for entry 4085755

Preview

Coordinates	4085755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H58 B O P Ti
Calculated formula	C59 H58 B O P Ti
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	12.6294 ± 0.0004 Å
b	14.1385 ± 0.0005 Å
c	14.6835 ± 0.0005 Å
α	107.561 ± 0.003°
β	90.056 ± 0.002°
γ	110.923 ± 0.002°
Cell volume	2317.41 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4085755.cif
136576	2015-05-15	cif/ Adding structures of 4085755, 4085756 via cif-deposit CGI script.	4085755.cif