Crystallography Open Database

Information card for entry 4104934

Preview

Coordinates	4104934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 B F10 O P
Calculated formula	C41 H34 B F10 O P
SMILES	[P+]1(CC[B](OC1/C=C/c1ccccc1)(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	9.4496 ± 0.0003 Å
b	30.8893 ± 0.0011 Å
c	12.4289 ± 0.0004 Å
α	90°
β	98.642 ± 0.002°
γ	90°
Cell volume	3586.7 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4104934.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104934.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104934.cif
30055	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104934 via cif-deposit CGI script.	4104934.cif