Crystallography Open Database

Information card for entry 7058261

Preview

Coordinates	7058261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 F4 P S
Calculated formula	C12 H15 F4 P S
Title of publication	Hydrodefluorination of functionalized fluoroaromatics with triethylphosphine: a theoretical and experimental study
Authors of publication	Facundo, Aldo A.; Arévalo, Alma; Fundora-Galano, Gabriela; Flores-Álamo, Marcos; Orgaz, Emilio; García, Juventino J.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	18
Pages of publication	6897
a	12.1337 ± 0.0012 Å
b	10.3273 ± 0.001 Å
c	10.8935 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1365 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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