Crystallography Open Database

Information card for entry 4501322

Preview

Coordinates	4501322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O5
Calculated formula	C13 H11 N3 O5
SMILES	C(=O)(c1cccnc1C(=O)[O-])O.C(=O)(c1cc[nH+]cc1)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	8.0151 ± 0.0003 Å
b	8.2236 ± 0.0003 Å
c	10.1892 ± 0.0004 Å
α	97.859 ± 0.002°
β	111.1 ± 0.003°
γ	90.847 ± 0.003°
Cell volume	619.2 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
179544 (current)	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.	4501322.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501322.cif
34860	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501322 via cif-deposit CGI script.	4501322.cif