Crystallography Open Database

Information card for entry 4134706

Preview

Coordinates	4134706.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2TiCyNCNCyTiCp2
Formula	C39 H48 N2 O0 Ti2
Calculated formula	C39 H48 N2 Ti2
Title of publication	Cp<sub>2</sub>Ti(κ<sup>2</sup><i>-</i><sup> <i>t</i> </sup>BuNCN<sup> <i>t</i> </sup>Bu): A Complex with an Unusual κ<sup>2</sup> Coordination Mode of a Heterocumulene Featuring a Free Carbene.
Authors of publication	Beaumier, Evan P.; Gordon, Christopher P.; Harkins, Robin P.; McGreal, Meghan E.; Wen, Xuelan; Copéret, Christophe; Goodpaster, Jason D.; Tonks, Ian A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	17
Pages of publication	8006 - 8018
a	10.6267 ± 0.0005 Å
b	13.3909 ± 0.0006 Å
c	23.1232 ± 0.0011 Å
α	90°
β	101.037 ± 0.002°
γ	90°
Cell volume	3229.6 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 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	0.0763
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
251439 (current)	2020-05-04	cif/ Updating files of 4134704, 4134705, 4134706, 4134707, 4134708, 4134709, 4134710 Original log message: Adding full bibliography for 4134704--4134710.cif.	4134706.cif
250780	2020-04-16	cif/ Adding structures of 4134706 via cif-deposit CGI script.	4134706.cif