Crystallography Open Database

Information card for entry 4086505

Preview

Coordinates	4086505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H56 O2 Ti
Calculated formula	C35 H42 O2 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	15.8456 ± 0.0007 Å
b	11.0731 ± 0.0005 Å
c	19.6639 ± 0.0009 Å
α	90°
β	97.1458 ± 0.0014°
γ	90°
Cell volume	3423.4 ± 0.3 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
183599 (current)	2016-06-17	cif/ Updating files of 4086503, 4086504, 4086505 Original log message: Adding full bibliography for 4086503--4086505.cif.	4086505.cif
183189	2016-06-01	cif/ Adding structures of 4086503, 4086504, 4086505 via cif-deposit CGI script.	4086505.cif