Crystallography Open Database

Information card for entry 7133114

Preview

Coordinates	7133114.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ts240209-tsue1-150K_auto
Formula	C26 H19 F6 N O5 S2
Calculated formula	C26 H19 F6 N O5 S2
Title of publication	Crystallographic and spectroscopic studies on persistent triarylpropargyl cations
Authors of publication	Shimajiri, Takuya; Tsue, Taiga; Koakutsu, Shumpei; Ishigaki, Yusuke; Suzuki, Takanori
Journal of publication	Chemical Communications
Year of publication	2024
a	14.2426 ± 0.00018 Å
b	14.5647 ± 0.0002 Å
c	15.1706 ± 0.0002 Å
α	117.808 ± 0.0014°
β	98.1608 ± 0.0011°
γ	104.991 ± 0.0012°
Cell volume	2558.64 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0376
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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