Crystallography Open Database

Information card for entry 4345305

Preview

Coordinates	4345305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Cl O4 Ti2
Calculated formula	C21 H29 Cl O4 Ti2
SMILES	[Ti]123456789([O]([Ti]%10%11%12%13%14(Cl)([O]1CC[O]%10C)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)CCOC)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
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	19.52 ± 0.007 Å
b	14.47 ± 0.005 Å
c	7.4736 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2111 ± 1.2 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4345305.cif