Crystallography Open Database

Information card for entry 7125695

Preview

Coordinates	7125695.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DippL2Ti_k2-S(CH)3CH
Formula	C74 H92 N6 S Ti
Calculated formula	C74 H92 N6 S Ti
Title of publication	Reversible oxidative-addition and reductive-elimination of thiophene from a titanium complex and its thermally-induced hydrodesulphurization chemistry.
Authors of publication	Gómez-Torres, Alejandra; Aguilar-Calderón, J Rolando; Saucedo, Carlos; Jordan, Aldo; Metta-Magaña, Alejandro; Pinter, Balazs; Fortier, Skye
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1545 - 1548
a	19.184 ± 0.004 Å
b	16.616 ± 0.003 Å
c	23.789 ± 0.005 Å
α	90°
β	110.8 ± 0.03°
γ	90°
Cell volume	7089 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
248800 (current)	2020-03-05	cif/ Updating files of 7125695 Original log message: Adding full bibliography for 7125695.cif.	7125695.cif
246212	2019-12-27	cif/ Adding structures of 7125695 via cif-deposit CGI script.	7125695.cif