Crystallography Open Database

Information card for entry 4111725

Preview

Coordinates	4111725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 B11 Cl11 O
Calculated formula	C25 H28 B11 Cl11 O
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	9.4895 ± 0.0014 Å
b	12.416 ± 0.0017 Å
c	17.999 ± 0.003 Å
α	73.906 ± 0.003°
β	80.344 ± 0.003°
γ	75.092 ± 0.003°
Cell volume	1958.3 ± 0.5 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4111725.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111725.cif
63329	2012-07-26	cif/ Adding structures of 4111725 via cif-deposit CGI script.	4111725.cif