Crystallography Open Database

Information card for entry 4022013

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Structure parameters

Chemical name	3-Heptadecafluorooctyl-1-methyl-5-phenyl-1H-[1,2,4]triazole
Formula	C16 H8 F15 N3
Calculated formula	C16 H8 F15 N3
SMILES	c1(n(nc(n1)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)c1ccccc1
Title of publication	Five-to-Six Membered Ring-Rearrangements in the Reaction of 5-Perfluoroalkyl-1,2,4-oxadiazoles with Hydrazine and Methylhydrazine
Authors of publication	Silvestre Buscemi; Andrea Pace; Antonio Palumbo Piccionello; Ivana Pibiri; Nicoló Vivona; Gianluca Giorgi; Andrea Mazzanti; Domenico Spinelli
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	8106 - 8113
a	10.2668 ± 0.0003 Å
b	6.1673 ± 0.0002 Å
c	30.2383 ± 0.0007 Å
α	90°
β	93.43 ± 0.001°
γ	90°
Cell volume	1911.21 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0579
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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