Crystallography Open Database

Information card for entry 2311366

Preview

Coordinates	2311366.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ-1(η^5^)-(Adamantan-1-yl-2κ<i>C</i>^1^)cycylopentadienyl]di-μ~2~-methyl-methyl-2κ<i>C</i>-[1(η^5^)-pentamethylcyclopentadienyl]-aluminiumtitanium(III)
Formula	C28 H42 Al Ti
Calculated formula	C28 H42 Al Ti
SMILES	[Ti]123456789%10([CH3][Al](C%11([c]5%12[cH]6[cH]7[cH]8[cH]9%12)C5CC6CC%11CC(C5)C6)([CH3]%10)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Crystal structures of titanium-aluminium and -gallium complexes bearing two <i>μ<sub>2</sub></i> -CH<sub>3</sub> units.
Authors of publication	Oswald, Tim; Diekmann, Mira; Frey, Annika; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	691 - 693
a	12.1618 ± 0.0005 Å
b	19.8355 ± 0.0008 Å
c	10.0403 ± 0.0006 Å
α	90°
β	91.417 ± 0.006°
γ	90°
Cell volume	2421.3 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.055
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
245830 (current)	2019-12-25	cif/ Adding structures of 2311366, 2311367 via cif-deposit CGI script.	2311366.cif