Crystallography Open Database

Information card for entry 1516239

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Structure parameters

Formula	C13 H11 F3 O2
Calculated formula	C13 H11 F3 O2
SMILES	COc1ccc(cc1)/C=C/C=C/C(=O)C(F)(F)F
Title of publication	Cobaltate anion couples terminal dienes with trifluoroacetic anhydride: a direct fluoroacylation of 1,3-dienes
Authors of publication	Kohn, Benjamin L.; Rovis, Tomislav
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	7
Pages of publication	2889
a	7.6763 ± 0.0003 Å
b	10.0446 ± 0.0004 Å
c	15.7356 ± 0.0006 Å
α	81.3 ± 0.002°
β	82.163 ± 0.002°
γ	86.148 ± 0.002°
Cell volume	1186.79 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516239.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516239.cif
116146	2014-06-07	cif/ Updating files of 1516239 Original log message: Adding full bibliography for 1516239.cif.	1516239.cif
114344	2014-05-23	cif/ Adding structures of 1516239 via cif-deposit CGI script.	1516239.cif