Crystallography Open Database

Information card for entry 4068835

Preview

Coordinates	4068835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H196 N8 Ti4
Calculated formula	C160 H196 N8 Ti4
Title of publication	Reactions of Low-Valent Titanocene(II) Fragments withtrans-4,4′-Azobispyridine (RNNR, R = C5H4N): Formation of Tetranuclear Molecular Squares bytrans−cisIsomerization
Authors of publication	Theilmann, Oliver; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2799
a	13.8596 ± 0.0007 Å
b	19.4391 ± 0.0006 Å
c	26.2189 ± 0.0008 Å
α	84.213 ± 0.004°
β	85.555 ± 0.005°
γ	84.295 ± 0.005°
Cell volume	6976.8 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
178578 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88.	4068835.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068835.cif
40004	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068835 via cif-deposit CGI script.	4068835.cif