Crystallography Open Database

Information card for entry 7219803

7219802 << 7219803 >> 7219804

Preview

Coordinates	7219803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F4 N
Calculated formula	C13 H7 F4 N
SMILES	C(=N\c1c(cc(cc1)F)F)/c1c(cc(cc1)F)F
Title of publication	A comprehensive understanding of the synthons involving C‒H⋯F‒C hydrogen bond(s) from structural and computational analyses
Authors of publication	Kaur, Gurpreet; Choudhury, Angshuman Roy
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	2949
a	3.8029 ± 0.0004 Å
b	11.4621 ± 0.0014 Å
c	12.2186 ± 0.0015 Å
α	90°
β	94.778 ± 0.006°
γ	90°
Cell volume	530.75 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MOKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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