Crystallography Open Database

Information card for entry 4066134

Preview

Coordinates	4066134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 N3 Ti2
Calculated formula	C37.8 H44.7 N3 Ti2
Title of publication	Reactions of Group 4 Metallocene Alkyne Complexes with Azobenzene: Formation of Diazametallacyclopropanes and N═N Bond Activation
Authors of publication	Kaleta, Katharina; Arndt, Perdita; Beweries, Torsten; Spannenberg, Anke; Theilmann, Oliver; Rosenthal, Uwe
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	11
Pages of publication	2604
a	23.7318 ± 0.0004 Å
b	23.7318 ± 0.0004 Å
c	23.7318 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	13365.7 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178553 (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 4/06/61.	4066134.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066134.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066134.cif
33800	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066134 via cif-deposit CGI script.	4066134.cif