Crystallography Open Database

Information card for entry 4026934

Preview

Coordinates	4026934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.5 H57 Cl3 N6 O6
Calculated formula	C69.51 H54 Cl3.03 N6 O6
Title of publication	Probing the Radialene-Character in Triplesalophen Ligands by Spectroscopic and Structural Analysis
Authors of publication	Carl-Georg Freiherr von Richthofen; Anja Stammler; Hartmut Bögge; Thorsten Glaser
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1435 - 1448
a	17.6734 ± 0.0006 Å
b	17.6734 ± 0.0006 Å
c	11.0022 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2976.12 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026934.cif
80998	2013-04-12	cif/ Adding structures of 4026934 via cif-deposit CGI script.	4026934.cif