Crystallography Open Database

Information card for entry 4134710

Preview

Coordinates	4134710.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2TitBuNCSNtBu
Formula	C19 H28 N2 S Ti
Calculated formula	C19 H28 N2 S Ti
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	15.4482 ± 0.0005 Å
b	11.305 ± 0.0004 Å
c	10.4848 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1831.09 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
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.	4134710.cif
250784	2020-04-16	cif/ Adding structures of 4134710 via cif-deposit CGI script.	4134710.cif