Crystallography Open Database

Information card for entry 4029769

Preview

Coordinates	4029769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 F12 O S2
Calculated formula	C10 H6 F12 O S2
SMILES	S1C(C[C@@H]2SC(C[C@H]1O2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.S1C(C[C@H]2SC(C[C@@H]1O2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Title of publication	Acid catalyzed cyclodimerization of 2,2-bis(trifluoromethyl)-4-alkoxy-oxetanes and -thietanes. Synthesis of 2,2,6,6-tetrakis(trifluoromethyl)-4,8-dialkoxy-1,5-dioxocanes and 3,3,7,7-tetrakis(trifluoromethyl)-9-oxa-2,6-dithia-bicyclo[3.3.1]nonane.
Authors of publication	Petrov, Viacheslav A.; Marshall, Will
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	46
a	21.271 ± 0.006 Å
b	25.685 ± 0.007 Å
c	10.563 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5771 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029769.cif
120289	2014-07-14	cif/ Adding structures of 4029766, 4029767, 4029768, 4029769 via cif-deposit CGI script.	4029769.cif