Crystallography Open Database

Information card for entry 4115185

Preview

Coordinates	4115185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 Cr O3
Calculated formula	C33 H34 Cr O3
Title of publication	Effective Aromaticity of Tricarbonylchromiumbenzene, about 25 Enhanced over that of Benzene: Structural Evidence from a Complexed Benzannulene
Authors of publication	Reginald H. Mitchell; Zinka Brkic; David J. Berg; Tosha M. Barclay
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	11983 - 11988
a	19.369 ± 0.009 Å
b	16.082 ± 0.007 Å
c	17.955 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5593 ± 4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178922 (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 4/11/51.	4115185.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115185.cif
68624	2012-11-13	cif/ Adding structures of 4115185 via cif-deposit CGI script.	4115185.cif