Crystallography Open Database

Information card for entry 1517015

Preview

Coordinates	1517015.cif

Structure parameters

Formula	C22 H35 Cl3 Ti
Calculated formula	C22 H35 Cl3 Ti
SMILES	[Ti]1234(Cl)(Cl)(Cl)[c]56[c]1([c]2([c]3([c]45C[C@H](C=C[C@@H](C6)C(C)(C)C)C(C)(C)C)C)C)C.[Ti]1234(Cl)(Cl)(Cl)[c]56[c]1([c]2([c]3([c]45C[C@@H](C=C[C@H](C6)C(C)(C)C)C(C)(C)C)C)C)C
Title of publication	Reactivity of functionalised decamethyltitanocenes: Synthesis and structure of chiral monocyclopentadienyl titanium halogenides
Authors of publication	Vladimir V. Burlakov; Konstantin A. Lyssenko; Anke Spannenberg; Wolfgang Baumann; Perdita Arndt; Vladimir B. Shur; Uwe Rosenthal
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	76 - 80
a	9.3969 ± 0.001 Å
b	11.5366 ± 0.0011 Å
c	11.951 ± 0.002 Å
α	103.627 ± 0.005°
β	97.146 ± 0.005°
γ	112.576 ± 0.005°
Cell volume	1128.8 ± 0.3 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	0.0567
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517015.cif
119883	2014-07-09	cif/ Adding structures of 1517015 via cif-deposit CGI script.	1517015.cif