Crystallography Open Database

Information card for entry 7130946

Preview

Coordinates	7130946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 F3 N2 P
Calculated formula	C10 H12 F3 N2 P
SMILES	p1cc(cc(c1/C(=N\C)NC)C(F)(F)F)C
Title of publication	Triple dehydrofluorination as a route to amidine-functionalized, aromatic phosphorus heterocycles
Authors of publication	Coles, Nathan Thomas; Groth, Lucie; Dettling, Lea; Frost, Daniel Sebastian; Rigo, Massimo; Neale, Samuel E.; Muller, Christian
Journal of publication	Chemical Communications
Year of publication	2022
a	12.2387 ± 0.0008 Å
b	11.0061 ± 0.0007 Å
c	8.6295 ± 0.0005 Å
α	90°
β	95.664 ± 0.002°
γ	90°
Cell volume	1156.72 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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