Crystallography Open Database

Information card for entry 7205665

7205664 << 7205665 >> 7205666

Preview

Coordinates	7205665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 N2 O6
Calculated formula	C8 H10 N2 O6
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)O.c1cnccn1.C(=O)([C@H]([C@@H](C(=O)O)O)O)O.c1cnccn1
Title of publication	Supramolecular metathesis: co-former exchange in co-crystals of pyrazine with (R,R)-, (S,S)-, (R,S)- and (S,S/R,R)-tartaric acid
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	3122
a	11.4966 ± 0.0004 Å
b	5.1521 ± 0.0002 Å
c	17.0937 ± 0.0006 Å
α	90°
β	96.315 ± 0.003°
γ	90°
Cell volume	1006.34 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.084
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
180387 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56.	7205665.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205665.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205665.cif
20983	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205663, 7205664, 7205665, 7205666 via cif-deposit CGI script.	7205665.cif