Crystallography Open Database

Information card for entry 7225657

Preview

Coordinates	7225657.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-bis(trifluoromethyl)-3-[dimethylaminophenyl] methylene-2,4-pentanedione
Formula	C14 H11 F6 N O2
Calculated formula	C14 H11 F6 N O2
SMILES	FC(F)(F)C(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)C(F)(F)F
Title of publication	Long-living optical gain induced by solvent viscosity in a push-pull molecule.
Authors of publication	Mróz, M M; Benedini, S.; Forni, A.; Botta, C.; Pasini, D.; Cariati, E.; Virgili, T.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	27
Pages of publication	18289 - 18296
a	8.84 ± 0.0005 Å
b	15.0313 ± 0.0009 Å
c	11.9237 ± 0.0007 Å
α	90°
β	111.183 ± 0.001°
γ	90°
Cell volume	1477.33 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0515
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
185667 (current)	2016-08-07	cif/ Updating files of 7225657 Original log message: Adding full bibliography for 7225657.cif.	7225657.cif
183902	2016-06-24	cif/ Adding structures of 7225657 via cif-deposit CGI script.	7225657.cif