Crystallography Open Database

Information card for entry 7151648

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Structure parameters

Formula	C17 H13 F3 N2 O3 S
Calculated formula	C17 H13 F3 N2 O3 S
SMILES	c1([n+](cccn1)CCC#C)C#Cc1ccccc1.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Nitrogen heteroaromatic cations by [2+2+2] cycloaddition.
Authors of publication	Čížková, Martina; Kolivoška, Viliam; Císařová, Ivana; Šaman, David; Pospíšil, Lubomír; Teplý, Filip
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	2
Pages of publication	450 - 462
a	7.4977 ± 0.0002 Å
b	10.5242 ± 0.0002 Å
c	11.7581 ± 0.0003 Å
α	81.4639 ± 0.0015°
β	79.5813 ± 0.0013°
γ	75.5501 ± 0.0015°
Cell volume	878.42 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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