Crystallography Open Database

Information card for entry 1550930

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Structure parameters

Formula	C22 H28 Si2
Calculated formula	C22 H28 Si2
SMILES	C(#CC(=C(c1ccccc1)c1ccccc1)[Si](C)(C)C)[Si](C)(C)C
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	11.485 ± 0.002 Å
b	9.6273 ± 0.0019 Å
c	19.737 ± 0.004 Å
α	90°
β	101.59 ± 0.03°
γ	90°
Cell volume	2137.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0617
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550930.cif
214726	2019-04-24	cif/ Adding structures of 1550929, 1550930 via cif-deposit CGI script.	1550930.cif