Crystallography Open Database

Information card for entry 2211349

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Structure parameters

Chemical name	diethyl 5-carboxybenzene-1,3-dicarboxylate
Formula	C13 H14 O6
Calculated formula	C13 H14 O6
SMILES	c1(cc(cc(c1)C(=O)OCC)C(=O)OCC)C(=O)O
Title of publication	Supramolecular assembly of diethyl 5-carboxybenzene-1,3-dicarboxylate
Authors of publication	Sankar Muniappan; Israel Goldberg
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	12
Pages of publication	o5878 - o5880
a	4.5368 ± 0.0002 Å
b	9.7315 ± 0.0004 Å
c	14.5803 ± 0.0006 Å
α	89.3231 ± 0.0013°
β	84.7769 ± 0.0014°
γ	81.383 ± 0.002°
Cell volume	633.81 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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