Crystallography Open Database

Information card for entry 1517014

Preview

Coordinates	1517014.cif

Structure parameters

Formula	C32 H50 F2 Ti
Calculated formula	C32 H50 F2 Ti
SMILES	[C@@H]1(C=C[C@H](C(C)(C)C)C[c]23[c]4([c]5([c]6([c]2(C1)[Ti]12783456([c]3([c]1([c]2([c]7([c]83C)C)C)C)C)(F)F)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	10.394 ± 0.0001 Å
b	15.2446 ± 0.0002 Å
c	18.0777 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2864.45 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1517014.cif
119882	2014-07-09	cif/ Adding structures of 1517014 via cif-deposit CGI script.	1517014.cif