Crystallography Open Database

Information card for entry 2241958

2241957 << 2241958 >> 2241959

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Coordinates	2241958.cif
Structure factors	2241958.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Dimethylbis(η^5^-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-κ^2^<i>O</i>,<i>O</i>')titanium(III) toluene monosolvate
Formula	C28 H38 F3 O3 S Si Ti
Calculated formula	C28 H38 F3 O3 S Si Ti
SMILES	C(F)(F)(F)S1(=[O][Ti]23456789%10([c]%11([c]3([c]4([c]5([c]2%11C)C)C)C)[Si]([c]27[c]8([c]9([c]%10([c]62C)C)C)C)(C)C)O1)=O.c1(ccccc1)C
Title of publication	Crystal structures of two <i>ansa</i>-titanocene trifluoromethanesulfonate complexes bearing the Me~2~Si(C~5~Me~4~)~2~ ligand
Authors of publication	Kessler, Monty; Godemann, Christian; Spannenberg, Anke; Beweries, Torsten
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1833 - 1835
a	8.9431 ± 0.0002 Å
b	12.3682 ± 0.0003 Å
c	13.886 ± 0.0003 Å
α	66.795 ± 0.001°
β	85.501 ± 0.001°
γ	86.367 ± 0.001°
Cell volume	1406.44 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188630 (current)	2016-11-23	cif/ hkl/ Adding structures of 2241958, 2241959 via cif-deposit CGI script.	2241958.cif 2241958.hkl