Crystallography Open Database

Information card for entry 2108056

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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	20.332 ± 0.002 Å
b	5.1318 ± 0.0005 Å
c	25.024 ± 0.002 Å
α	90°
β	90.917 ± 0.006°
γ	90°
Cell volume	2610.7 ± 0.4 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 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	0.0536
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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