Crystallography Open Database

Information card for entry 4111724

Preview

Coordinates	4111724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 B11 Cl11 O2
Calculated formula	C7 H12 B11 Cl11 O2
Title of publication	The Structure of the H3O+ Hydronium Ion in Benzene
Authors of publication	Evgenii S. Stoyanov; Stephan P. Hoffmann; Kee-Chan Kim; Fook S. Tham; Christopher A. Reed
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7664 - 7665
a	11.9558 ± 0.0004 Å
b	14.8509 ± 0.0005 Å
c	14.1747 ± 0.0005 Å
α	90°
β	94.859 ± 0.001°
γ	90°
Cell volume	2507.74 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0257
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178888 (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 4/11/17.	4111724.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111724.cif
63328	2012-07-26	cif/ Adding structures of 4111724 via cif-deposit CGI script.	4111724.cif