Crystallography Open Database

Information card for entry 4501324

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Structure parameters

Formula	C17 H16 N6 O6
Calculated formula	C17 H16 N6 O6
SMILES	C(=O)(c1cc(C(=O)O)n[nH]1)O.C(=O)(c1ccncc1)N.C(=O)(c1ccncc1)N
Title of publication	Supramolecular Synthons and Hydrates in Stabilization of Multicomponent Crystals of Nicotinamide and Isonicotinamide with N-Containing Aromatic Dicarboxylic Acids
Authors of publication	Das, Babulal; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5522
a	13.8752 ± 0.0005 Å
b	7.1838 ± 0.0003 Å
c	17.8301 ± 0.0008 Å
α	90°
β	99.906 ± 0.003°
γ	90°
Cell volume	1750.75 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	4501324.cif
179544	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 4/50/13.	4501324.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501324.cif
34862	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501324 via cif-deposit CGI script.	4501324.cif