Crystallography Open Database

Information card for entry 1576310

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Coordinates	1576310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F5 N O S
Calculated formula	C12 H10 F5 N O S
Title of publication	High-valent sulfur fluorides as reactivity switches for PFAS-free benzene–azepine skeletal editing
Authors of publication	Nagababu, Chavakula; Muramatsu, Takuya; Bacho, Muhamad Zulfaqar; Wu, Shiwei; Ochiai, Seishu; Escorihuela, Jorge; Shibata, Norio
Journal of publication	Chemical Science
Year of publication	2025
a	12.2626 ± 0.0005 Å
b	9.5598 ± 0.0003 Å
c	11.2744 ± 0.0004 Å
α	90°
β	100.372 ± 0.007°
γ	90°
Cell volume	1300.08 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
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	0.0411
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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