Crystallography Open Database

Information card for entry 2017438

2017437 << 2017438 >> 2017439

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Structure parameters

Chemical name	4-Aminoanilinium 2-carboxylato-1-benzofuran-3-carboxylic acid
Formula	C16 H14 N2 O5
Calculated formula	C16 H14 N2 O5
SMILES	o1c(c(c2ccccc12)C(=O)O)C(=O)[O-].[NH3+]c1ccc(N)cc1
Title of publication	Hydrogen bonding and π–π interactions in 1-benzofuran-2,3-dicarboxylic acid and its 1:1 cocrystals with pyridine, phenazine and 1,4-phenylenediamine
Authors of publication	Titi, Hatem M.; Goldberg, Israel
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	12
Pages of publication	o639 - o644
a	5.8427 ± 0.0002 Å
b	17.5893 ± 0.0007 Å
c	7.1302 ± 0.0003 Å
α	90°
β	104.634 ± 0.0016°
γ	90°
Cell volume	708.99 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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