Crystallography Open Database

Information card for entry 4034589

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Structure parameters

Formula	C14 H11 F6 N3
Calculated formula	C14 H11 F6 N3
SMILES	FC(F)(F)c1nc2nc(N3CCCC3)ccc2c(C(F)(F)F)c1
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	5.05749 ± 0.00017 Å
b	29.7507 ± 0.001 Å
c	9.2553 ± 0.0003 Å
α	90°
β	104.672 ± 0.008°
γ	90°
Cell volume	1347.18 ± 0.09 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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