Crystallography Open Database

Information card for entry 4501326

Preview

Coordinates	4501326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N4 O6
Calculated formula	C11 H10 N4 O6
SMILES	C(=O)(c1cc(C(=O)O)[nH]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	3.6888 ± 0.0005 Å
b	11.9356 ± 0.0013 Å
c	14.3954 ± 0.0015 Å
α	77.356 ± 0.007°
β	87.328 ± 0.007°
γ	87.862 ± 0.008°
Cell volume	617.52 ± 0.13 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	0.077
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4501326.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501326.cif
34864	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501326 via cif-deposit CGI script.	4501326.cif