Crystallography Open Database

Information card for entry 4106979

Preview

Structure parameters

Formula	C19 H27 F5 Si3
Calculated formula	C19 H27 F5 Si3
SMILES	C1(=C(C(=C1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Photoisomerization of Perfluoroaryltetrahedranes to Perfluoroarylcyclobutadienes
Authors of publication	Yusuke Inagaki; Masaaki Nakamoto; Akira Sekiguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16436 - 16439
a	38.2242 ± 0.0015 Å
b	10.3105 ± 0.0004 Å
c	11.7769 ± 0.0005 Å
α	90°
β	93.41 ± 0.001°
γ	90°
Cell volume	4633.2 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106979.cif
178815	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106979.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106979.cif
54509	2012-04-27	cif/ Adding structures of 4106979 via cif-deposit CGI script.	4106979.cif