Crystallography Open Database

Information card for entry 7133110

Preview

Coordinates	7133110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ts221118-tsue
Formula	C27 H25 F3 O5 S
Calculated formula	C27 H25 F3 O5 S
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	30.2694 ± 0.0006 Å
b	7.47312 ± 0.00014 Å
c	21.66 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4899.64 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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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