Crystallography Open Database

Information card for entry 7219810

7219809 << 7219810 >> 7219811

Preview

Coordinates	7219810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F4 N
Calculated formula	C13 H7 F4 N
SMILES	Fc1cc(/N=C/c2cc(F)ccc2F)ccc1F
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	13.7505 ± 0.0004 Å
b	3.7574 ± 0.0001 Å
c	26.3533 ± 0.0007 Å
α	90°
β	130.149 ± 0.002°
γ	90°
Cell volume	1040.75 ± 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	0.0408
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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