Crystallography Open Database

Information card for entry 4107256

Preview

Coordinates	4107256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H29 B F20 Si
Calculated formula	C43 H29 B F20 Si
SMILES	[Si](C1C(=C[C+](C=C1)C)C)(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(cc(ccc1)C)C
Title of publication	Silylium-Arene Adducts: An Experimental and Theoretical Study
Authors of publication	Muhammad Farooq Ibad; Peter Langer; Axel Schulz; Alexander Villinger
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	21016 - 21027
a	14.4403 ± 0.0007 Å
b	18.165 ± 0.0009 Å
c	17.1757 ± 0.0008 Å
α	90°
β	114.682 ± 0.001°
γ	90°
Cell volume	4093.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0879
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
178818 (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 4/10/72.	4107256.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107256.cif
54908	2012-04-30	cif/ Adding structures of 4107256 via cif-deposit CGI script.	4107256.cif