Crystallography Open Database

Information card for entry 1516361

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Structure parameters

Formula	C14 H14 N4 O6
Calculated formula	C14 H14 N4 O6
SMILES	NC(=O)c1ccncc1.NC(=O)c1ccncc1.OC(=O)C(=O)O
Title of publication	Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
Authors of publication	Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	50
Pages of publication	13985 - 13997
a	11.668 ± 0.0005 Å
b	9.9799 ± 0.0004 Å
c	12.1407 ± 0.0005 Å
α	90°
β	102.747 ± 0.002°
γ	90°
Cell volume	1378.89 ± 0.1 Å³
Ambient diffraction temperature	100 ± 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	0.0302
Residual factor for significantly intense reflections	0.0159
Weighted residual factors for all reflections included in the refinement	0.014
RFsqd	0.02
Goodness-of-fit parameter for all reflections included in the refinement	1.336
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516361.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516361.cif
114808	2014-05-29	cif/ Adding structures of 1516361 via cif-deposit CGI script.	1516361.cif