Crystallography Open Database

Information card for entry 4134704

Preview

Coordinates	4134704.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2TitBuNCHNtBuOTf
Formula	C20 H29 F3 N2 O3 S Ti
Calculated formula	C20 H29 F3 N2 O3 S Ti
SMILES	[Ti]123456789(N(C=[N]1C(C)(C)C)C(C)(C)C)([cH]1[cH]2[cH]9[cH]8[cH]71)[cH]1[cH]6[cH]5[cH]4[cH]31.FC(S(=O)(=O)[O-])(F)F
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	13.4491 ± 0.0011 Å
b	16.3991 ± 0.0014 Å
c	20.2594 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4468.3 ± 0.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4134704.cif
250778	2020-04-16	cif/ Adding structures of 4134704 via cif-deposit CGI script.	4134704.cif