Crystallography Open Database

Information card for entry 2108061

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Structure parameters

Chemical name	Isonicotinamide 4-methoxybenzoic acid
Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C(N)c1ccncc1.OC(=O)c1ccc(OC)cc1
Title of publication	Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal
Authors of publication	Chia, Tze Shyang; Quah, Ching Kheng
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	285 - 295
a	20.161 ± 0.004 Å
b	5.218 ± 0.0011 Å
c	25.234 ± 0.005 Å
α	90°
β	92.559 ± 0.014°
γ	90°
Cell volume	2652 ± 0.9 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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