Crystallography Open Database

Information card for entry 4023268

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Structure parameters

Formula	C8 H5 F3 N2 O
Calculated formula	C8 H5 F3 N2 O
SMILES	c1(cc(c(c(=O)[nH]1)C#N)C(F)(F)F)C
Title of publication	A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR'
Authors of publication	Ahmad Basheer; Zvi Rappoport
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	1386 - 1396
a	7.0768 ± 0.0006 Å
b	7.601 ± 0.0007 Å
c	8.446 ± 0.0008 Å
α	105.013 ± 0.001°
β	93.805 ± 0.002°
γ	106.584 ± 0.001°
Cell volume	415.7 ± 0.07 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.0632
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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