Crystallography Open Database

Information card for entry 7219812

7219811 << 7219812 >> 7219813

Preview

Coordinates	7219812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F4 N
Calculated formula	C13 H7 F4 N
SMILES	Fc1c(/C=N/c2c(F)c(F)ccc2)c(F)ccc1
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	7.004 ± 0.003 Å
b	30.75 ± 0.013 Å
c	10.041 ± 0.004 Å
α	90°
β	99 ± 0.005°
γ	90°
Cell volume	2135.9 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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