Crystallography Open Database

Information card for entry 2311572

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Coordinates	2311572.cif
Original IUCr paper	HTML

Structure parameters

Common name	TrifluoroBromoacetophenone
Chemical name	1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
Formula	C10 H5 Br F6 O
Calculated formula	C10 H5 Br F6 O
SMILES	BrCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Crystal structure of 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one.
Authors of publication	Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Mohanlall, Viresh; Kasumbwe, Kabange; Venugopala, Katharigatta N.; Nayak, Susanta K.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 6
Pages of publication	868 - 870
a	14.156 ± 0.005 Å
b	5.0111 ± 0.0016 Å
c	15.535 ± 0.005 Å
α	90°
β	104.316 ± 0.005°
γ	90°
Cell volume	1067.8 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
245994 (current)	2019-12-25	cif/ Adding structures of 2311572 via cif-deposit CGI script.	2311572.cif