Crystallography Open Database

Information card for entry 4516516

Preview

Coordinates	4516516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 F5 N
Calculated formula	C13 H6 F5 N
SMILES	Fc1c(F)c(F)c(F)c(F)c1/C=C/c1ccncc1
Title of publication	Finding the Perfect Match: Halogen vs Hydrogen Bonding
Authors of publication	Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4756
a	5.766 ± 0.0012 Å
b	9.081 ± 0.0018 Å
c	10.927 ± 0.002 Å
α	70.74 ± 0.03°
β	85.15 ± 0.03°
γ	81.57 ± 0.03°
Cell volume	533.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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