Crystallography Open Database

Information card for entry 7135965

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Coordinates	7135965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 F3 O2
Calculated formula	C9 H7 F3 O2
Title of publication	Ligand-Controlled, Tunable Palladium-Catalyzed Carbonylation of Thianthrenium Salts and Formic Acids
Authors of publication	Chen, Chen; Hu, Xin-Yu; Li, Bing-Xiao; Zhao, Heng-Yi; Shi, Ai-Ting; Zhu, Bolin
Journal of publication	Chemical Communications
Year of publication	2026
a	7.02132 ± 0.0002 Å
b	14.8471 ± 0.0003 Å
c	16.9881 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1770.95 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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