Crystallography Open Database

Information card for entry 7111802

Preview

Coordinates	7111802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 F2 N2 O3
Calculated formula	C13 H10 F2 N2 O3
SMILES	c1(C(=O)O)c(cccc1F)F.c1c(ccnc1)C(=O)N
Title of publication	Structural landscape of the 1 : 1 benzoic acid : isonicotinamide cocrystal
Authors of publication	Ritesh Dubey; Gautam R. Desiraju
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1181
a	7.2755 ± 0.0007 Å
b	7.6883 ± 0.0008 Å
c	12.595 ± 0.0013 Å
α	73.583 ± 0.005°
β	84.326 ± 0.006°
γ	66.372 ± 0.005°
Cell volume	619.06 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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