Crystallography Open Database

Information card for entry 4110733

Preview

Coordinates	4110733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H28.98 B11 Br6.02 Cl2 O2
Calculated formula	C17 H28.981 B11 Br6.0194 Cl2 O2
Title of publication	Synthesis of the Phenoxonium Cation of an α-Tocopherol Model Compound Crystallized with Non-Nucleophilic [B(C6F5)4]-and (CB11H6Br6)- Anions
Authors of publication	Stephen B. Lee; Anthony C. Willis; Richard D. Webster
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9332 - 9333
a	11.5677 ± 0.0002 Å
b	20.2995 ± 0.0003 Å
c	27.9851 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6571.4 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0716
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	0.7283
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
178878 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07.	4110733.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110733.cif
59555	2012-06-12	cif/ Adding structures of 4110733 via cif-deposit CGI script.	4110733.cif