Crystallography Open Database

Information card for entry 4034590

Preview

Coordinates	4034590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 F6 N3
Calculated formula	C12 H7 F6 N3
SMILES	FC(F)(F)c1c2ccc3n(c2nc(c1)C(F)(F)F)CCN=3
Title of publication	Development of Turn-On Probes for Acids Triggered by Aromaticity Enhancement Using Tricyclic Amidine Derivatives.
Authors of publication	Matsumoto, Shota; Fuchi, Yasufumi; Usui, Kazuteru; Hirai, Go; Karasawa, Satoru
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6612 - 6622
a	4.5879 ± 0.0003 Å
b	10.6241 ± 0.0005 Å
c	11.9829 ± 0.0006 Å
α	90°
β	92.543 ± 0.007°
γ	90°
Cell volume	583.5 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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