Crystallography Open Database

Information card for entry 2228130

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Structure parameters

Chemical name	5-(Pyridin-4-yl)isophthalic acid
Formula	C13 H9 N O4
Calculated formula	C13 H9 N O4
SMILES	O=C(O)c1cc(cc(C(=O)O)c1)c1ccncc1
Title of publication	5-(Pyridin-4-yl)isophthalic acid
Authors of publication	Zhang, Yong-Fang; Zhang, Qing-Fu; Jin, Juan; Sun, De-Zhi; Wang, Da-Qi
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	o2928
a	15.5362 ± 0.0016 Å
b	37.371 ± 0.003 Å
c	7.1716 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4163.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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