Crystallography Open Database

Information card for entry 4034588

Preview

Coordinates	4034588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F6 N3
Calculated formula	C14 H11 F6 N3
SMILES	FC(F)(F)c1nc2nc(N3CCCC3)ccc2c(c1)C(F)(F)F
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	9.2235 ± 0.0003 Å
b	9.2912 ± 0.0003 Å
c	31.3829 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2689.43 ± 0.15 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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