Crystallography Open Database

Information card for entry 4134708

Preview

Coordinates	4134708.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2TiTEMPO2
Formula	C28 H46 N2 O2 Ti
Calculated formula	C28 H46 N2 O2 Ti
SMILES	[Ti]1234(ON5C(CCCC5(C)C)(C)C)(ON5C(CCCC5(C)C)(C)C)(C5C=CC=C5)[cH]5[cH]4[cH]3[cH]2[cH]15
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	11.7346 ± 0.0007 Å
b	30.286 ± 0.002 Å
c	15.7125 ± 0.0011 Å
α	90°
β	107.969 ± 0.003°
γ	90°
Cell volume	5311.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.114
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4134708.cif
250782	2020-04-16	cif/ Adding structures of 4134708 via cif-deposit CGI script.	4134708.cif