Crystallography Open Database

Information card for entry 4086504

Preview

Coordinates	4086504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 F6 N O Ti
Calculated formula	C29 H33 F6 N O Ti
Title of publication	Synthesis, Cycloaddition, and Cycloreversion Reactions of Mononuclear Titanocene‒oxo Complexes
Authors of publication	Nguyen, Trang T.; Kortman, Gregory D.; Hull, Kami L.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1713
a	9.8912 ± 0.0003 Å
b	17.7648 ± 0.0006 Å
c	15.3595 ± 0.0005 Å
α	90°
β	95.9403 ± 0.0016°
γ	90°
Cell volume	2684.41 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4086504.cif
183599	2016-06-17	cif/ Updating files of 4086503, 4086504, 4086505 Original log message: Adding full bibliography for 4086503--4086505.cif.	4086504.cif
183189	2016-06-01	cif/ Adding structures of 4086503, 4086504, 4086505 via cif-deposit CGI script.	4086504.cif