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

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500731.cif
179538	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/07.	4500731.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500731.cif
34612	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500729, 4500730, 4500731 via cif-deposit CGI script.	4500731.cif