Crystallography Open Database

Information card for entry 1550929

Preview

Coordinates	1550929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 Si2 Ti
Calculated formula	C29 H42 Si2 Ti
SMILES	[Ti]123456789%10%11([C]([Si](C)(C)C)=[C]1=[C]2[Si](C)(C)C)[c]12[c]3(CCCC2)[cH]4[cH]%11[c]%101CC[c]19[c]28[c]7([cH]6[cH]51)CCCC2
Title of publication	1-Titanacyclobuta-2,3-diene ‒ an Elusive Four-membered Cyclic Allene
Authors of publication	Reiß, Fabian; Reiß, Melanie; Bresien, Jonas; Spannenberg, Anke; Jiao, Haijun; Baumann, Wolfgang; Arndt, Perdita; Beweries, Torsten
Journal of publication	Chemical Science
Year of publication	2019
a	14.2569 ± 0.0006 Å
b	10.862 ± 0.0004 Å
c	18.207 ± 0.0007 Å
α	90°
β	98.826 ± 0.0008°
γ	90°
Cell volume	2786.12 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0443
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
214726 (current)	2019-04-24	cif/ Adding structures of 1550929, 1550930 via cif-deposit CGI script.	1550929.cif