Crystallography Open Database

Information card for entry 4134705

Preview

Coordinates	4134705.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2TitBuNCNtBu
Formula	C19 H28 N2 Ti
Calculated formula	C19 H28 N2 Ti
SMILES	[C]1N(C(C)(C)C)[Ti]23456789(N1C(C)(C)C)([cH]1[cH]3[cH]4[cH]5[cH]91)[cH]1[cH]6[cH]7[cH]2[cH]81
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	15.4192 ± 0.0007 Å
b	8.5253 ± 0.0004 Å
c	14.8104 ± 0.0007 Å
α	90°
β	112.358 ± 0.002°
γ	90°
Cell volume	1800.52 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0349
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4134705.cif
250779	2020-04-16	cif/ Adding structures of 4134705 via cif-deposit CGI script.	4134705.cif