Crystallography Open Database

Information card for entry 4079026

Preview

Coordinates	4079026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 I0.04 N1.96 Ti2
Calculated formula	C36 H52 I0.0428 N1.9572 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	20.7481 ± 0.0004 Å
b	9.7643 ± 0.0002 Å
c	16.3729 ± 0.0003 Å
α	90°
β	92.491 ± 0.001°
γ	90°
Cell volume	3313.86 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0474
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54178 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.	4079026.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079026.cif
72286	2013-01-21	cif/ Adding structures of 4079024, 4079025, 4079026, 4079027, 4079028 via cif-deposit CGI script.	4079026.cif