Crystallography Open Database

Information card for entry 4066133

Preview

Coordinates	4066133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H60 N4 Ti2
Calculated formula	C50 H52 N4 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	21.8043 ± 0.0012 Å
b	23.0575 ± 0.0011 Å
c	9.4585 ± 0.0006 Å
α	90°
β	114.17 ± 0.004°
γ	90°
Cell volume	4338.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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.	4066133.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066133.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066133.cif
33799	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066133 via cif-deposit CGI script.	4066133.cif