Crystallography Open Database

Information card for entry 8107112

Preview

Coordinates	8107112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 N2 Ti2
Calculated formula	C60 H66 N2 Ti2
Title of publication	Crystal structure of an isomeric bis[(η 5:η 1-6,6-di-p-tolylpentafulvene)(η 5-pentamethylcyclopentadienyl)titanium(III)]-μ 2,η 1:η 1-dinitrogen complex, C60H66N2Ti2
Authors of publication	Oswald, Tim; Frey, Annika; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1095 - 1097
a	8.807 ± 0.0003 Å
b	11.9544 ± 0.0005 Å
c	12.3447 ± 0.0005 Å
α	66.7623 ± 0.0013°
β	89.0505 ± 0.0013°
γ	80.9952 ± 0.0013°
Cell volume	1178.06 ± 0.08 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	0.0614
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282821 (current)	2023-04-25	cif/ Adding structures of 8107112 via cif-deposit CGI script.	8107112.cif