Crystallography Open Database

Information card for entry 4345300

Preview

Coordinates	4345300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H56 Al Cl6 Fe O10 Ti3
Calculated formula	C35 H56 Al Cl6 Fe O10 Ti3
SMILES	[Ti]123456(Cl)([cH]7[cH]1[cH]2[cH]3[cH]47)[O]([Al]123([O]6CC[O]1C)[O]([Ti]14678(Cl)([cH]9[cH]1[cH]4[cH]6[cH]79)[O]3CC[O]8C)CC[O]2C)CC[O]5C.[Fe](Cl)(Cl)(Cl)[Cl-].[Ti]123456789([OH]CC[O]1C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Impact of Group 13 Metals on Cp2TiCl2 Reduction and Structural Characterization of Resulting Compounds
Authors of publication	Petrus, Rafał; Utko, Józef; Lis, Tadeusz; Sobota, Piotr
Journal of publication	Inorganic Chemistry
Year of publication	2017
a	13.212 ± 0.003 Å
b	24.938 ± 0.007 Å
c	27.221 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	8969 ± 4 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
192790 (current)	2017-03-03	cif/ Adding structures of 4345297, 4345298, 4345299, 4345300, 4345301, 4345302, 4345303, 4345304, 4345305, 4345306, 4345307 via cif-deposit CGI script.	4345300.cif