Crystallography Open Database

Information card for entry 4501325

Preview

Coordinates	4501325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O6
Calculated formula	C13 H11 N3 O6
SMILES	C(=O)(c1cccc(C(=O)O)n1)O.C(=O)(c1cccnc1)N.O
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	13.111 ± 0.003 Å
b	3.7622 ± 0.0008 Å
c	27.767 ± 0.006 Å
α	90°
β	92.905 ± 0.015°
γ	90°
Cell volume	1367.9 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.146
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	4501325.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501325.cif
34863	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501325 via cif-deposit CGI script.	4501325.cif