Crystallography Open Database

Information card for entry 4500731

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Structure parameters

Chemical name	(4-hydroxybenzoic acid).(nicotinamide)
Formula	C13 H12 N2 O4
Calculated formula	C13 H12 N2 O4
SMILES	c1(ccc(cc1)O)C(=O)O.c1c(cccn1)C(=O)N
Title of publication	An Investigation of the Hydrogen-Bond Preferences and Co-crystallization Behavior of Three Didonor Compounds.
Authors of publication	Lemmerer, Andreas; Adsmond, Daniel A.; Bernstein, Joel
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	2011
a	30.962 ± 0.004 Å
b	7.3707 ± 0.001 Å
c	11.2227 ± 0.0015 Å
α	90°
β	107.777 ± 0.006°
γ	90°
Cell volume	2438.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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