Crystallography Open Database

Information card for entry 4509206

Preview

Structure parameters

Formula	C14 H12 N4 O3
Calculated formula	C14 H12 N4 O3
SMILES	O=C1NC(=O)CC(=O)N1.n1ccc(c2ccncc2)cc1
Title of publication	Classical and Weak Hydrogen Bonding Interactions between 4,4′-Bipyridine and Organic Acids: From Co-Crystal to Organic Complex
Authors of publication	Nichol, Gary S.; Clegg, William
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1844
a	26.444 ± 0.003 Å
b	13.26 ± 0.005 Å
c	7.4188 ± 0.0008 Å
α	90°
β	90.097 ± 0.005°
γ	90°
Cell volume	2601.4 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509206.cif
179628	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 4/50/92.	4509206.cif
97165	2014-01-29	cif/ Adding structures of 4509206, 4509207, 4509208 via cif-deposit CGI script.	4509206.cif