Crystallography Open Database

Information card for entry 4087097

Preview

Coordinates	4087097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H86 Ti2
Calculated formula	C76 H86 Ti2
Title of publication	Reactions of Secondary Amines with Bis(η5:η1-pentafulvene)titanium Complexes: Formation of Titanium Amides and Titanaaziridines
Authors of publication	Manßen, Manfred; Lauterbach, Nicolai; Woriescheck, Tim; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	4
Pages of publication	867
a	12.7939 ± 0.0007 Å
b	16.5637 ± 0.0009 Å
c	13.3367 ± 0.0007 Å
α	90°
β	102.783 ± 0.0016°
γ	90°
Cell volume	2756.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4087097.html