Crystallography Open Database

Information card for entry 4104933

Preview

Coordinates	4104933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 B F10 O P
Calculated formula	C36 H34 B F10 O P
SMILES	[P+]1(CC[B](CC1OCC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for a Concerted Olefin Addition Reaction
Authors of publication	Cornelia M. Mömming; Silke Frömel; Gerald Kehr; Roland Fröhlich; Stefan Grimme; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12280 - 12289
a	33.6177 ± 0.001 Å
b	12.866 ± 0.0004 Å
c	16.5773 ± 0.0005 Å
α	90°
β	111.635 ± 0.002°
γ	90°
Cell volume	6665 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104933.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104933.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104933.cif
30053	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104933 via cif-deposit CGI script.	4104933.cif