Crystallography Open Database

Information card for entry 4026930

Preview

Coordinates	4026930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H57 Br3 N6 O6
Calculated formula	C71.01 H45 Br3 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	18.0254 ± 0.0006 Å
b	18.0254 ± 0.0006 Å
c	11.0413 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3106.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0508
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0999
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026930.cif
80994	2013-04-12	cif/ Adding structures of 4026930 via cif-deposit CGI script.	4026930.cif