Crystallography Open Database

Information card for entry 8107162

Preview

Coordinates	8107162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br F3 N2 O
Calculated formula	C14 H8 Br F3 N2 O
SMILES	Brc1c(OCc2ccc(cc2)C#N)ncc(C(F)(F)F)c1
Title of publication	The crystal structure of 4-(((3-bromo-5-(trifluoromethyl)pyridin-2-yl)oxy)methyl)benzonitrile, C28H16Br2F6N4O2
Authors of publication	Lu, Zhi-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	595 - 597
a	8.0085 ± 0.0004 Å
b	13.6578 ± 0.0007 Å
c	14.1964 ± 0.0006 Å
α	96.95 ± 0.004°
β	105.376 ± 0.004°
γ	106.772 ± 0.005°
Cell volume	1400.32 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation probe	x-ray
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107162.cif
283645	2023-05-10	cif/ Adding structures of 8107162 via cif-deposit CGI script.	8107162.cif