Crystallography Open Database

Information card for entry 4037616

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Structure parameters

Formula	C8 H6 Br F3
Calculated formula	C8 H6 Br F3
SMILES	c1(ccc(CC(F)(F)F)cc1)Br
Title of publication	Deoxofluorination of Aliphatic Carboxylic Acids: a Route to Trifluoromethyl-Substituted Derivatives.
Authors of publication	Bugera, Maksym; Trofymchuk, Serhii; Tarasenko, Karen; Zaporozhets, Olga; Pustovit, Yurii; Mykhailiuk, Pavel K.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	19.766 ± 0.004 Å
b	9.0401 ± 0.0015 Å
c	4.6202 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	825.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037616.cif
243745	2019-11-27	cif/ Adding structures of 4037616 via cif-deposit CGI script.	4037616.cif