Crystallography Open Database

Information card for entry 7219813

7219812 << 7219813 >> 7219814

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Coordinates	7219813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F4 N
Calculated formula	C13 H7 F4 N
SMILES	Fc1c(c(F)ccc1)/C=N/c1c(F)cc(F)cc1
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	10.0995 ± 0.0003 Å
b	9.0827 ± 0.0003 Å
c	18.1054 ± 0.0004 Å
α	90°
β	141.529 ± 0.001°
γ	90°
Cell volume	1033.23 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0413
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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