Crystallography Open Database

Information card for entry 2238734

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Structure parameters

Chemical name	1-(3,5-Difluorophenyl)-4,4,4-trifluorobutane-1,3-dione
Formula	C10 H5 F5 O2
Calculated formula	C10 H5 F5 O2
SMILES	Fc1cc(F)cc(c1)C(=O)CC(=O)C(F)(F)F
Title of publication	1-(3,5-Difluorophenyl)-4,4,4-trifluorobutane-1,3-dione
Authors of publication	Manoj Kumar, K.E.; Palakshamurthy, B. S.; Suchetan, P. A.; Madan Kumar, S.; Lokanath, N.K.; Sreenivasa, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1705
a	12.393 ± 0.004 Å
b	13.433 ± 0.005 Å
c	12.877 ± 0.005 Å
α	90°
β	112.49 ± 0.02°
γ	90°
Cell volume	1980.7 ± 1.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238734.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238734.cif
91142	2013-12-09	cif/ Adding structures of 2238734 via cif-deposit CGI script.	2238734.cif