Crystallography Open Database

Information card for entry 4112020

4112019 << 4112020 >> 4112021

Preview

Coordinates	4112020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H50 N6 O Ti3
Calculated formula	C58 H50 N6 O Ti3
Title of publication	Dehydroaromatization of Quinoxalines: One-Step Syntheses of Trinuclear 1,6,7,12,13,18-Hexaazatrinaphthylene Titanium Complexes
Authors of publication	Ingmar M. Piglosiewicz; Ruediger Beckhaus; Wolfgang Saak; Detlev Haase
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14190 - 14191
a	18.5416 ± 0.0009 Å
b	15.6225 ± 0.001 Å
c	7.8136 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2263.3 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	0.796
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
178891 (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 4/11/20.	4112020.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112020.cif
63637	2012-08-05	cif/ Adding structures of 4112020 via cif-deposit CGI script.	4112020.cif