Crystallography Open Database

Information card for entry 4028546

Preview

Coordinates	4028546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 F4 N8
Calculated formula	C10 H4 F4 N8
SMILES	c1(F)nc(nc(F)n1)Nc1c(c2nc(F)nc(F)n2)[nH]cc1
Title of publication	Four Mechanisms in the Reactions of 3-Aminopyrrole with 1,3,5-Triazines: Inverse Electron Demand Diels-Alder Cycloadditions vs SNAr Reactions via Uncatalyzed and Acid-Catalyzed Pathways
Authors of publication	Michael De Rosa; David Arnold; Douglas Hartline
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8614 - 8623
a	12.571 ± 0.007 Å
b	20.299 ± 0.011 Å
c	4.706 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1200.9 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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