Crystallography Open Database

Information card for entry 4079027

Preview

Coordinates	4079027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H68 N2 Ti2
Calculated formula	C44 H68 N2 Ti2
Title of publication	Side-on Dinitrogen Complexes of Titanocenes with Disubstituted Cyclopentadienyl Ligands: Synthesis, Structure, and Spectroscopic Characterization
Authors of publication	Semproni, Scott P.; Milsmann, Carsten; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	9
Pages of publication	3672
a	12.247 ± 0.005 Å
b	16.134 ± 0.005 Å
c	21.079 ± 0.005 Å
α	100.708 ± 0.005°
β	91.44 ± 0.005°
γ	92.571 ± 0.005°
Cell volume	4086 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.105
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178679 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90.	4079027.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079027.cif
72286	2013-01-21	cif/ Adding structures of 4079024, 4079025, 4079026, 4079027, 4079028 via cif-deposit CGI script.	4079027.cif