Crystallography Open Database

Information card for entry 1542472

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Structure parameters

Chemical name	Tetraethyl pyrazine-2,3,5,6-tetracarboxylate
Formula	C16 H20 N2 O8
Calculated formula	C16 H20 N2 O8
SMILES	O=C(OCC)c1nc(c(nc1C(=O)OCC)C(=O)OCC)C(=O)OCC
Title of publication	Tetraethyl pyrazine-2,3,5,6-tetracarboxylate
Authors of publication	Wang, Yi; Stoeckli-Evans, Helen
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	1
Pages of publication	x152174
a	5.4194 ± 0.0008 Å
b	9.0619 ± 0.0012 Å
c	9.4607 ± 0.0013 Å
α	81.285 ± 0.011°
β	82.771 ± 0.011°
γ	77.208 ± 0.011°
Cell volume	445.8 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.857
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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