Crystallography Open Database

Information card for entry 4511516

Preview

Coordinates	4511516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methylpyrazine dicarboxylic acid
Chemical name	5-Methyl-pyrazine-2, 3-dicarboxylic acid
Formula	C7 H6 N2 O4
Calculated formula	C7 H6 N2 O4
SMILES	n1c(c(C(=O)O)nc(c1)C)C(=O)O
Title of publication	MultipleZ‘ in Carboxylic Acid−Pyridine Trimer Synthon and Kagomé Lattice in the Structure of 5-Methylpyrazine-2,3-dicarboxylic Acid
Authors of publication	Babu, N. Jagadeesh; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	1995
a	13.6937 ± 0.0007 Å
b	13.6937 ± 0.0007 Å
c	21.345 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3466.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.293
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511516.cif
118634	2014-06-30	cif/ Adding structures of 4511516 via cif-deposit CGI script.	4511516.cif